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Nov 4

A new quantum hydrodynamic description of ferroelectricity in spiral magnets

The strong coupling between magnetism and ferroelectricity was found in rare earth manganites, where the electric polarization could be induced by special magnetic ordering. There is no theoretical model that would allow us to study the static and dynamic properties of electric polarization in strongly correlated magnetic dielectrics. In the presented research, we have taken the main step towards the construction of such a fundamental model, and made a direct connection between the microscopic Katsura-Nagaosa-Balatsky theory and Mostovoy's phenomenological model for magnetically induced polarization. A novel description of the ferroelectricity of spin origin is proposed within the framework of the many-particle quantum hydrodynamics method. It is applied to the study of cells of magnetic ions, where the electric dipole moment is proportional to the vector product of spins. Our approach is based on the many-particle Pauli equation, where the influence of an external magnetic field is considered. We define the electric dipole moment operator of the ion cell and introduce the macroscopic polarization as the quantum mechanical average of that operator. We formulate a model for the description of nonequilibrium polarization and derive a new polarization evolution equation. The polarization switching in ferroelectric magnets with the spiral spin-density-wave state is considered, and we demonstrate that the proposed model yields known results and can predict novel effects. The dynamic magnetoelectric effect can be investigated by employing this novel equation to study the evolution of polarization.

  • 3 authors
·
Nov 6, 2023

Ferromagnetic ordering in mazelike stripe liquid of a dipolar six-state clock model

We present a comprehensive numerical study of a six-state clock model with a long-range dipolar type interaction. This model is motivated by the ferroelectric orders in the multiferroic hexagonal manganites. At low temperatures, trimerization of local atomic structures leads to six distinct but energetically degenerate structural distortion, which can be modeled by a six-state clock model. Moreover, the atomic displacements in the trimerized state further produce a local electric polarization whose sign depends on whether the clock variable is even or odd. These induced electric dipoles, which can be modeled by emergent Ising degrees of freedom, interact with each other via long-range dipolar interactions. Extensive Monte Carlo simulations are carried out to investigate low temperature phases resulting from the competing interactions. Upon lowering temperature, the system undergoes two Berezinskii-Kosterlitz-Thouless (BKT) transitions, characteristic of the standard six-state clock model in two dimensions. The dipolar interaction between emergent Ising spins induces a first-order transition into a ground state characterized by a three-fold degenerate stripe order. The intermediate phase between the discontinuous and the second BKT transition corresponds to a maze-like hexagonal liquid with short-range stripe ordering. Moreover, this intermediate phase also exhibits an unusual ferromagnetic order with two adjacent clock variables occupying the two types of stripes of the labyrinthine pattern.

  • 3 authors
·
Dec 12, 2024

Spin pumping by a moving domain wall at the interface of an antiferromagnetic insulator and a two-dimensional metal

A domain wall (DW) which moves parallel to a magnetically compensated interface between an antiferromagnetic insulator (AFMI) and a two-dimensional (2D) metal can pump spin polarization into the metal. It is assumed that localized spins of a collinear AFMI interact with itinerant electrons through their exchange interaction on the interface. We employed the formalism of Keldysh Green's functions for electrons which experience potential and spin-orbit scattering on random impurities. This formalism allows a unified analysis of spin pumping, spin diffusion and spin relaxation effects on a 2D electron gas. It is shown that the pumping of a nonstaggered magnetization into the metal film takes place in the second order with respect to the interface exchange interaction. At sufficiently weak spin relaxation this pumping effect can be much stronger than the first-order effect of the Pauli magnetism which is produced by the small nonstaggered exchange field of the DW. It is shown that the pumped polarization is sensitive to the geometry of the electron's Fermi surface and increases when the wave vector of the staggered magnetization approaches the nesting vector of the Fermi surface. In a disordered diffusive electron gas the induced spin polarization follows the motion of the domain wall. It is distributed asymmetrically around the DW over a distance which can be much larger than the DW width.

  • 1 authors
·
Nov 2, 2022

A multi-stage, first-order phase transition in LaFe11.8Si1.2: interplay between the structural, magnetic and electronic degrees of freedom

Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling between the magnetic, electronic and structural subsystems, but in a real experiment, it is difficult to observe and analyze the simultaneous evolution of all the subsystems. As a result, it is very hard to determine the main mechanisms of the transition and purposefully develop these advanced magnetic materials. To resolve this issue, we changed the existing paradigm and conducted simultaneous measurements of the macroscopic properties - magnetization, temperature change of the sample, longitudinal and transversal magnetostrictions - to reveal the rich details of the magneto-structural, first-order transition occurring in the prototypical alloy LaFe11.8Si1.2. We complement these findings with experiments on the atomistic scale, i.e., x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD) and Mössbauer spectroscopy, and then combine them with first-principles calculations to reveal the full complexity and two-stage nature of the transition. This new approach can be successfully extended to a large class of advanced magnetic materials that exhibit analogous transformations.

  • 14 authors
·
Jun 4, 2023

Emergent magnetic nonanalyticity in Dirac altermagnets

Symmetry has long provided the organizing principle for understanding how materials respond to external perturbations. Here we show that what is permitted by symmetry need not be what actually emerges from the underlying system, and this distinction becomes particularly consequential for symmetry-related gapless Dirac fermions such as in altermagnets. A perturbation that shifts the Dirac points drives a Lifshitz reconstruction and generates an intrinsically nonanalytic effective potential, giving rise to undiscovered singular responses. In Dirac altermagnets, this nonanalyticity acquires a magnetic manifestation through C-paired spin-polarized Dirac cones: breaking the pairing symmetry C lifts their degeneracy and converts the associated Lifshitz reconstruction into an itinerant magnetization. As a consequence, piezomagnetism, the induction of a net magnetization by a mechanical strain, becomes nonlinear and nonanalytic, with Mproptosgn(varepsilon)varepsilon^2, whereas the linear response is absent despite being allowed by symmetry. Accordingly, the leading response cannot be inferred from the conventional symmetry-based paradigm of material response built upon the cornerstones of Neumann's principle and analytic Landau expansion. First-principles calculations identify the monolayer Fe_2S as a candidate material realization for such singular magnetic responses. These results suggest quantum singularities as a new degree of freedom for engineering material responses.

  • 6 authors
·
Oct 2

Current selects the helicity of a chiral phonon

The emergence of spin-polarized electrons from nonmagnetic chiral molecules and crystals is called Chirality-induced spin selectivity (CISS). A chiral phonon of definite wavevector q can strongly enhance it, but near equilibrium the two helicities +q and -q are equally populated: they are time-reversal partners and their contributions cancel. We show that in a biased chiral conductor the current causes the phonon of one helicity to damp less than the other. The damping asymmetry is odd in the current, odd under qrightarrow-q, invariant under a mirror that reverses the structural handedness, and equal, mode for mode, to the current-induced nonconservative Berry force on the phonon coordinate. Closing the phonon kinetics with a rate equation turns the asymmetry into a net lattice helicity: at any finite bias one helicity is preferentially populated, with no threshold, growing linearly with the current as Vrightarrow0; above a threshold that helicity becomes a self-sustained coherent travelling wave. We demonstrate this effect in elemental tellurium, treated as an open quantum system (electronic Hamiltonian, phonon bath, and electron-phonon coupling) within a quasi-ab initio framework. The electronic Hamiltonian is supplied by a vertex-corrected quasiparticle self-consistent GW (QSGW) potential with spin-orbit coupling; nuclear displacements are modeled with a machine-learned interatomic potential, which yields chiral phonon modes at finite pm q_z on the Γ-A line. The perturbation to the electronic Hamiltonian from a nuclear displacement is approximated by a frozen-phonon deformation potential. No optical pump is needed: a bias alone drives the current and selects the phonon helicity; reversing the current reverses the selection.

  • 3 authors
·
Oct 4

Theory of superconducting proximity effect in hole-based hybrid semiconductor-superconductor devices

Hybrid superconductor-semiconductor systems have received a great deal of attention in the last few years because of their potential for quantum engineering, including novel qubits and topological devices. The proximity effect, the process by which the semiconductor inherits superconducting correlations, is an essential physical mechanism of such hybrids. Recent experiments have demonstrated the proximity effect in hole-based semiconductors, but, in contrast to electrons, the precise mechanism by which the hole bands acquire superconducting correlations remains an open question. In addition, hole spins exhibit a complex strong spin-orbit interaction, with largely anisotropic responses to electric and magnetic fields, further motivating the importance of understanding the interplay between such effects and the proximity effect. In this work, we analyze this physics with focus on germanium-based two-dimensional gases. Specifically, we develop an effective theory supported by full numerics, allowing us to extract various analytical expressions and predict different types of superconducting correlations including non-standard forms of singlet and triplet pairing mechanisms with non-trivial momentum dependence; as well as different Zeeman and Rashba spin-orbit contributions. This, together with their precise dependence on electric and magnetic fields, allows us to make specific experimental predictions, including the emergence of f-type superconductivity, Bogoliubov Fermi surfaces, and gapless regimes caused by large in-plane magnetic fields.

  • 5 authors
·
Dec 30, 2024

Matters Arising from S. Vaitiekenas et al., "Zero-bias peaks at zero magnetic field in ferromagnetic hybrid nanowires" Nature Physics 2021

In 2021 Nature Physics published a paper by Vaitiekenas, Liu, Krogstrup and Marcus titled "Zero-bias peaks at zero magnetic field in ferromagnetic hybrid nanowires". The paper reports low temperature transport measurements on semiconductor InAs nanowires with two partly overlapping shells -- a shell of EuS, a magnetic insulator, and a shell of Al, a metal that becomes superconducting at temperatures below 1.2K. The paper claims that (1) the data are consistent with induced topological superconductivity and Majorana zero modes (MZMs), and (2) that this is facilitated by the breaking of the time reversal symmetry through a direct magnetic interaction with the EuS shell. In this Matters Arising, we present an alternative explanation which is based on trivial effects that are likely to appear in the reported geometry. Specifically, first, we find that data the authors present in support of the topological superconductivity claim can originate from unintended quantum dots in their devices, a widely known likely explanation that is not being discussed in the paper. Second, our analysis of the setup, supported by our numerical micromagnetic simulations, shows similar effects could be obtained due to stray magnetic fields from the region of the EuS shell damaged during Al etching. This basic picture should come before the exotic interpretation in terms of magnetic exchange interaction with a ferromagnetic insulator.

  • 6 authors
·
Jan 7, 2025

Magnetic properties of (Fe_{1-x}Co_x)_2B alloys and the effect of doping by 5d elements

We have explored, computationally and experimentally, the magnetic properties of alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy with some difficulty in describing Co_2B, for which it is found that both full potential effects and electron correlations treated within dynamical mean field theory are of importance for a correct description. The material exhibits a uniaxial magnetic anisotropy for a range of cobalt concentrations between x=0.1 and x=0.5. A simple model for the temperature dependence of magnetic anisotropy suggests that the complicated non-monotonous temperature behaviour is mainly due to variations in the band structure as the exchange splitting is reduced by temperature. Using density functional theory based calculations we have explored the effect of substitutional doping the transition metal sublattice by the whole range of 5d transition metals and found that doping by Re or W elements should significantly enhance the magnetocrystalline anisotropy energy. Experimentally, W doping did not succeed in enhancing the magnetic anisotropy due to formation of other phases. On the other hand, doping by Ir and Re was successful and resulted in magnetic anisotropies that are in agreement with theoretical predictions. In particular, doping by 2.5~at.\% of Re on the Fe/Co site shows a magnetocrystalline anisotropy energy which is increased by 50\% compared to its parent (Fe_{0.7}Co_{0.3})_2B compound, making this system interesting, for example, in the context of permanent magnet replacement materials or in other areas where a large magnetic anisotropy is of importance.

  • 15 authors
·
Aug 31, 2015

Influence of hydrogenation on the vibrational density of states of magnetocaloric LaFe_11.4Si_1.6H_{1.6}

We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe_{11.4}Si_{1.6}H_{1.6} in terms of the vibrational density of states, which we determined with ^{57}Fe nuclear resonant inelastic X-ray scattering measurements and with density-functional-theory based first-principles calculations in the ferromagnetic low-temperature and paramagnetic high-temperature phase. In experiments and calculations, we observe pronounced differences in the shape of the Fe-partial VDOS between non-hydrogenated and hydrogenated samples. This shows that hydrogen does not only shift the temperature of the first-order phase transition, but also affects the elastic response of the Fe-subsystem significantly. In turn, the anomalous redshift of the Fe VDOS, observed by going to the low-volume PM phase, survives hydrogenation. As a consequence, the change in the Fe specific vibrational entropy ΔS_lat across the phase transition has the same sign as the magnetic and electronic contribution. DFT calculations show that the same mechanism, which is a consequence of the itinerant electron metamagnetism associated with the Fe subsystem, is effective in both the hydrogenated and he hydrogen-free compounds. Although reduced by 50 % as compared to the hydrogen-free system, the measured change ΔS_lat of 3.2\pm1.9 J/kgK across the FM to PM transition contributes with 35 % significantly and cooperatively to the total isothermal entropy change ΔS_iso. Hydrogenation is observed to induce an overall blueshift of the Fe-VDOS with respect to the H-free compound; this effect, together with the enhanced Debye temperature observed, is a fingerprint of the hardening of the Fe sublattice by hydrogen incorporation. In addition, the mean Debye velocity of sound of LaFe_{11.4}Si_{1.6}H_{1.6} was determined from the NRIXS and the DFT data.

  • 17 authors
·
Nov 24, 2019

Explicit and fully automatic analysis of magnetotactic bacteria motion reveals the magnitude and length scaling of magnetic moments

Magnetotactic bacteria (MTB) are a diverse group of microorganisms whose movement can be directed via a magnetic field, which makes them attractive for applications in medicine and microfluidics. One of their key properties is the magnetic moment m, which is challenging to measure experimentally. We perform optical imaging experiments with MSR-1 MTB, and derive both the m statistics and the scaling of m with the MTB size using an explicit and fully automated method to determine m from the MTB trajectories via the U-turn protocol, which measures m based on the U-shaped trajectories exhibited by the MTB in an applied alternating magnetic field. The proposed method is an alternative to the standard U-turn time-based moment calculation and uses the theoretical U-turn shape function we have derived. This directly accounts for the U-turn geometry and determines the moment from the U-turn branch width. We couple this approach with a robust U-turn decomposition algorithm that detects U-turns from MTB tracks regardless of their orientations. We report a linear dependence of m on the size of the bacteria, accounting for the bacteria velocity variations during the U-turns. We also demonstrate that the new U-turn shape-based and the conventional time-based methods produce significantly different results. The proposed method can be used to differentiate between various types of MTB within the same population based on their velocity and magnetic moments, and to precisely characterize the magnetic properties of a culture.

  • 6 authors
·
Jan 15, 2025

Domain Boundaries in a Metallic Distortive Polar Metal

Polar metals are an underexplored material class combining two properties that are typically incompatible, namely a polar crystal structure and reasonable electrical conductivity. These intriguing materials offer a unique combination of properties, potentially relevant to optoelectronics, catalysis, memory devices, among other applications. The distortive polar metal (DPM) subclass forms through a symmetry-lifting phase transformation into a non-centrosymmetric polar crystal structure. In the process, domains with uniform geometric polar directions form, oftentimes separated by domain boundaries with polarity discontinuities arranged in "charged" head-to-head (H-H) or tail-to-tail (T-T) morphologies. To date, only metallic oxide DPM microstructures have been studied. Here we reveal, in the intermetallic DPM Mn_{5}Al_{8}, different surface interactions and electron transfer reactivity at domain boundaries depending on their H-H or T-T character. Variable surface reactivity suggests localized changes in electronic work functions due to an increase (H-H) or decrease (T-T) in the electronic density of states. These findings suggest that metallic DPMs may offer functionalizable domain boundaries and deserve increased attention, given that they allow tunable chemistries and various thermomechanical processing or transformation protocols. Ultimately, this study proposes unconventional metal physics, propelling the discovery and design of advanced electronic materials and devices.

  • 15 authors
·
Nov 20, 2025

Indirect measurement of atomic magneto-optical rotation via Hilbert transform

The Kramers-Kronig relations are a pivotal foundation of linear optics and atomic physics, embedding a physical connection between the real and imaginary components of any causal response function. A mathematically equivalent, but simpler, approach instead utilises the Hilbert transform. In a previous study, the Hilbert transform was applied to absorption spectra in order to infer the sole refractive index of an atomic medium in the absence of an external magnetic field. The presence of a magnetic field causes the medium to become birefringent and dichroic, and therefore it is instead characterised by two refractive indices. In this study, we apply the same Hilbert transform technique to independently measure both refractive indices of a birefringent atomic medium, leading to an indirect measurement of atomic magneto-optical rotation. Key to this measurement is the insight that inputting specific light polarisations into an atomic medium induces absorption associated with only one of the refractive indices. We show this is true in two configurations, commonly referred to in literature as the Faraday and Voigt geometries, which differ by the magnetic field orientation with respect to the light wavevector. For both cases, we measure the two refractive indices independently for a Rb thermal vapour in a 0.6 T magnetic field, finding excellent agreement with theory. This study further emphasises the application of the Hilbert transform to the field of quantum and atomic optics in the linear regime.

  • 4 authors
·
Mar 1, 2024

Necessary conditions for the Markovian Mpemba effect

The Mpemba effect is a thermodynamic anomaly in which a system farther away in temperature from equilibrium thermalizes before one that is initially closer. The effect has been experimentally observed across a wide range of systems, including water, colloids, and trapped ions. It has recently been the focus of numerous studies aimed at understanding its mechanisms and developing multiple applications. Despite extensive work in the field, clearly determining which types of systems exhibit the Mpemba effect remains an open question. To address this, we derive simple necessary conditions on the transition rates for the Mpemba effect in a Markovian 3-level system and show that they can be applied to study the Mpemba effect in an N-level system. Multiple time scales govern thermalization in these systems. This allows the evolution to occur more quickly across larger temperature differences, explaining the Mpemba effect. We apply our protocol to evaluate which types of systems exhibit the Mpemba effect and, in doing so, explain why the Mpemba effect in Markovian systems remains a thermodynamic anomaly. In particular, due to the maximum entropy principle, our conditions allow us to discard the sub-Ohmic and Ohmic spectra. The latter describes a wide range of physical and chemical phenomena, which will not exhibit the Mpemba effect. Moreover, our results provide a clear path to determine the minimal physical requirements for the Mpemba effect, and we apply them to understand its underlying mechanisms better. Finally, our protocol could help identify relevant parameters for experiments, numerical simulations and diverse applications.

  • 3 authors
·
Mar 3

Electroencephalographic field influence on calcium momentum waves

Macroscopic EEG fields can be an explicit top-down neocortical mechanism that directly drives bottom-up processes that describe memory, attention, and other neuronal processes. The top-down mechanism considered are macrocolumnar EEG firings in neocortex, as described by a statistical mechanics of neocortical interactions (SMNI), developed as a magnetic vector potential A. The bottom-up process considered are Ca^{2+} waves prominent in synaptic and extracellular processes that are considered to greatly influence neuronal firings. Here, the complimentary effects are considered, i.e., the influence of A on Ca^{2+} momentum, p. The canonical momentum of a charged particle in an electromagnetic field, mathbfΠ = p + q A (SI units), is calculated, where the charge of Ca^{2+} is q = - 2 e, e is the magnitude of the charge of an electron. Calculations demonstrate that macroscopic EEG A can be quite influential on the momentum p of Ca^{2+} ions, in both classical and quantum mechanics. Molecular scales of Ca^{2+} wave dynamics are coupled with A fields developed at macroscopic regional scales measured by coherent neuronal firing activity measured by scalp EEG. The project has three main aspects: fitting A models to EEG data as reported here, building tripartite models to develop A models, and studying long coherence times of Ca^{2+} waves in the presence of A due to coherent neuronal firings measured by scalp EEG. The SMNI model supports a mechanism wherein the p + q A interaction at tripartite synapses, via a dynamic centering mechanism (DCM) to control background synaptic activity, acts to maintain short-term memory (STM) during states of selective attention.

  • 3 authors
·
Nov 22, 2013

Correlated Electron Materials and Field Effect Transistors for Logic: A Review

Correlated electron systems are among the centerpieces of modern condensed matter sciences, where many interesting physical phenomena, such as metal-insulator transition and high-Tc superconductivity appear. Recent efforts have been focused on electrostatic doping of such materials to probe the underlying physics without introducing disorder as well as to build field-effect transistors that may complement conventional semiconductor metal-oxide-semiconductor field effect transistor (MOSFET) technology. This review focuses on metal-insulator transition mechanisms in correlated electron materials and three-terminal field effect devices utilizing such correlated oxides as the channel layer. We first describe how electron-disorder interaction, electron-phonon interaction and/or electron correlation in solids could modify the electronic properties of materials and lead to metal-insulator transitions. Then we analyze experimental efforts toward utilizing these transitions in field effect transistors and their underlying principles. It is pointed out that correlated electron systems show promise among these various materials displaying phase transitions for logic technologies. Furthermore, novel phenomena emerging from electronic correlation could enable new functionalities in field effect devices. We then briefly review unconventional electrostatic gating techniques, such as ionic liquid gating and ferroelectric gating, which enables ultra large carrier accumulation density in the correlated materials which could in turn lead to phase transitions. The review concludes with a brief discussion on the prospects and suggestions for future research directions in correlated oxide electronics for information processing.

  • 2 authors
·
Dec 11, 2012

Atomistic prediction of magnetic behaviour across chemistry, structure and temperature

Controlling magnetic phases and properties through composition and external conditions is central to the development of magnetic materials. Atomistic foundation models offer a route to predicting such behaviour across diverse materials, but magnetic materials remain challenging because their atomic structure and local moments are strongly coupled, while temperature and disorder drive magnetic moments into non-collinear states with evolving orientations and magnitudes. Broadly pretrained atomistic models still sample only limited magnetic diversity, while finite-temperature descriptions of coupled lattice and magnetic fluctuations remain largely material-specific. Here we introduce MagPT, pretrained across 48 elements on 912,492 spin-lattice configurations spanning structural, orientational and longitudinal magnetic fluctuations over 0 sim 1,000 K and 0 sim 10 GPa. By treating species, atomic positions and vector moments together, MagPT distinguishes magnetic states that share the same atomic structure but differ in spin configuration and energy. It captures magnetic behaviour across composition, temperature and length scales, from Slater-Pauling-type composition-magnetism relations in transition-metal alloys and finite-temperature phase evolution in elemental ferromagnets and magnetic shape-memory Heusler alloys, to emergent long-wavelength non-collinear spin textures in chiral magnets and local chemistry-magnetism coupling in high-entropy alloys. MagPT moves atomistic studies of magnetic materials beyond material-specific approaches, establishing a general framework for exploring and designing magnetic matter across diverse chemistries and conditions.

  • 18 authors
·
Oct 16

Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO_3

In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal-insulator transition. This paper presents a combined theoretical and experimental analysis of the dependence of the metal-insulator transition of NdNiO_3 on crystal structure, specifically comparing properties of bulk materials to one and two layer samples of NdNiO_3 grown between multiple electronically inert NdAlO_3 counterlayers in a superlattice. The comparison amplifies and validates a theoretical approach developed in previous papers and disentangles the electronic and lattice contributions, through an independent variation of each. In bulk NdNiO_3 the correlations are not strong enough to drive a metal-insulator transition by themselves: a lattice distortion is required. Ultra-thin films exhibit two additional electronic effects and one lattice-related effect. The electronic effects are quantum confinement, leading to dimensional reduction of the electronic Hamiltonian, and an increase in electronic bandwidth due to counterlayer induced bond angle changes. We find that the confinement effect is much more important. The lattice effect is an increase in stiffness due to the cost of propagation of the lattice disproportionation into the confining material.

  • 5 authors
·
Sep 30, 2018

A molecular Ferroelectric thin film of imidazolium perchlorate on Silicon

Molecular ferroelectric materials have attracted widespread attention due to their abundant chemical diversity, structural tunability, low synthesis temperature, and high flexibility. Meanwhile, the integration of molecular ferroelectric materials and Si is still challenging, while the fundamental understanding of the ferroelectric switching process is still lacking. Herein, we have successfully synthesized the imidazole perchlorate (ImClO4) single crystals and a series of high-quality highly-oriented thin films on a Si substrate. A high inverse piezoelectric coefficient (55.7 pm/V) is demonstrated for the thin films. Two types of domain bands can be observed (in the size of a few microns): type-I band tilts ~60{\deg} with respect to the horizontal axis, while the type-II band is perpendicular to the horizontal axis. Most of the domain walls (DWs) are 180{\deg} DWs for the two bands, while some 109{\deg} DWs can also be observed. Interestingly, the DWs in type-I band are curved, charged domain walls; while the 180{\deg} DWs in type-II band are straight, noncharged domain walls. After applying +20 V for 5 s through a PFM tip, the 180{\deg} DWs in type-I band shrink first, then disconnect from the band boundary, forming a needle-like domain with a size of ~100 nm. The needle-like domain will extend toward the band boundary after an inverse bias is applied (-20 V), and expand along the band boundary after touching the boundary. Whereas for the type-II domain band, the 180{\deg} DWs are more mobile than the 109{\deg} domain walls, which displaces ~500 nm after applying +20 V. While such displacement is much shorter after the application of a negative bias for the same duration, starting from the positively poled sample. We hope to spur further interest in the on-chip design of the molecular ferroelectrics based electronic devices.

  • 5 authors
·
Sep 30, 2023

First-principles predictions of Hall and drift mobilities in semiconductors

Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we present and analyse a comprehensive and efficient approach to compute the intrinsic, phonon-limited drift and Hall carrier mobilities of semiconductors, within the framework of the first-principles Boltzmann transport equation. The methodology exploits a novel approach for estimating quadrupole tensors and including them in the electron-phonon interactions, and capitalises on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows to assess common approximations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation. A detailed analysis is showcased on ten prototypical semiconductors, namely diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO. By comparing this extensive dataset with available experimental data, we explore the intrinsic nature of phonon-limited carrier transport and magnetotransport phenomena in these compounds. We find that the most accurate calculations predict Hall mobilities up to a factor of two larger than experimental data; this could point to promising experimental improvements in the samples quality, or to the limitations of density-function theory in predicting the carrier effective masses and overscreening the electron-phonon matrix elements. By setting tight standards for reliability and reproducibility, the present work aims to facilitate validation and verification of data and software towards predictive calculations of transport phenomena in semiconductors.

  • 6 authors
·
May 9, 2021

Transition from decaying to decayless kink oscillations of solar coronal loops

The transition of an impulsively excited kink oscillation of a solar coronal loop to an oscillation with a stationary amplitude, i.e., the damping pattern, is determined using the low-dimensional self-oscillation model. In the model, the decayless kink oscillations are sustained by the interaction of the oscillating loop with an external quasi-steady flow. The analytical solution is based on the assumption that the combined effect of the effective dissipation, for example, by resonant absorption, and interaction with an external flow, is weak. The effect is characterised by a dimensionless coupling parameter. The damping pattern is found to depend upon the initial amplitude and the coupling parameter. The approximate expression shows a good agreement with a numerical solution of the self-oscillation equation. The plausibility of the established damping pattern is demonstrated by an observational example. Notably, the damping pattern is not exponential, and the characteristic decay time is different from the time determined by the traditionally used exponential damping fit. Implications of this finding for seismology of the solar coronal plasmas are discussed. In particular, it is suggested that a very rapid, in less than the oscillation period, decay of the oscillation to the stationary level, achieved for larger values of the coupling parameter, can explain the relative rareness of the kink oscillation events.

  • 3 authors
·
Jun 10, 2024

Hidden orbital polarization in diamond, silicon, germanium, gallium arsenide and layered materials

It was previously believed that the Bloch electronic states of non-magnetic materials with inversion symmetry cannot have finite spin polarizations. However, since the seminal work by Zhang et al. [Nat. Phys. 10, 387-393 (2014)] on local spin polarizations of Bloch states in non-magnetic, centrosymmetric materials, the scope of spintronics has been significantly broadened. Here, we show, using a framework that is universally applicable independent of whether hidden spin polarizations are small (e.g., diamond, Si, Ge, and GaAs) or large (e.g., MoS2 and WSe2), that the corresponding quantity arising from orbital - instead of spin - degrees of freedom, the hidden orbital polarization, is (i) much more abundant in nature since it exists even without spin-orbit coupling and (ii) more fundamental since the interband matrix elements of the site-dependent orbital angular momentum operator determines the hidden spin polarization. We predict that the hidden spin polarization of transition metal dichalcogenides is reduced significantly upon compression. We suggest experimental signatures of hidden orbital polarization from photoemission spectroscopies and demonstrate that the current-induced hidden orbital polarization may play a far more important role than its spin counterpart in antiferromagnetic information technology by calculating the current-driven antiferromagnetism in compressed silicon.

  • 2 authors
·
Aug 21, 2016

Composite stacks for reliable > 17 T trapped fields in bulk superconductor magnets

Trapped fields of over 20 T are, in principle, achievable in bulk, single-grain high temperature cuprate superconductors. The principle barriers to realizing such performance are, firstly, the large tensile stresses that develop during the magnetization of such trapped-field magnets as a result of the Lorentz force, which lead to brittle fracture of these ceramic-like materials at high fields and, secondly, catastrophic thermal instabilities as a result of flux movement during magnetization. Moreover, for a batch of samples nominally fabricated identically, the statistical nature of the failure mechanism means the best performance (i.e. trapped fields of over 17 T) cannot be attained reliably. The magnetization process, particularly to higher fields, also often damages the samples such that they cannot repeatedly trap high fields following subsequent magnetization. In this study, we report the sequential trapping of magnetic fields of ~ 17 T, achieving 16.8 T at 26 K initially and 17.6 T at 22.5 K subsequently, in a stack of two Ag-doped GdBa2Cu3O7-δ bulk superconductor composites of diameter 24 mm reinforced with (1) stainless-steel laminations, and (2) shrink-fit stainless steel rings. A trapped field of 17.6 T is, in fact, comparable with the highest trapped fields reported to date for bulk superconducting magnets of any mechanical and chemical composition, and this was achieved using the first composite stack to be fabricated by this technique.

  • 13 authors
·
Aug 22, 2019

Ergotropy and Capacity Optimization in Heisenberg Spin Chain Quantum Batteries

This study examines the performance of finite spin quantum batteries (QBs) using Heisenberg spin models with Dzyaloshinsky-Moriya (DM) and Kaplan--Shekhtman--Entin-Wohlman--Aharony (KSEA) interactions. The QBs are modeled as interacting quantum spins in local inhomogeneous magnetic fields, inducing variable Zeeman splitting. We derive analytical expressions for the maximal extractable work, ergotropy and the capacity of QBs, as recently examined by Yang et al. [Phys. Rev. Lett. 131, 030402 (2023)]. These quantities are analytically linked through certain quantum correlations, as posited in the aforementioned study. Different Heisenberg spin chain models exhibit distinct behaviors under varying conditions, emphasizing the importance of model selection for optimizing QB performance. In antiferromagnetic (AFM) systems, maximum ergotropy occurs with a Zeeman splitting field applied to either spin, while ferromagnetic (FM) systems benefit from a uniform Zeeman field. Temperature significantly impacts QB performance, with ergotropy in the AFM case being generally more robust against temperature increases compared to the FM case. Incorporating DM and KSEA couplings can significantly enhance the capacity and ergotropy extraction of QBs. However, there exists a threshold beyond which additional increases in these interactions cause a sharp decline in capacity and ergotropy. This behavior is influenced by temperature and quantum coherence, which signal the occurrence of a sudden phase transition. The resource theory of quantum coherence proposed by Baumgratz et al. [Phys. Rev. Lett. 113, 140401 (2014)] plays a crucial role in enhancing ergotropy and capacity. However, ergotropy is limited by both the system's capacity and the amount of coherence. These findings support the theoretical framework of spin-based QBs and may benefit future research on quantum energy storage devices.

  • 8 authors
·
Jul 31, 2024

Imaging and controlling electron motion and chemical structural dynamics of biological system in real time and space

Ultrafast electron microscopy (UEM) has found widespread applications in physics, chemistry, and materials science, enabling real-space imaging of dynamics on ultrafast timescales. Recent advances have pushed the temporal resolution of UEM into the attosecond regime, enabling the attomicroscopy technique to directly visualize electron motion. In this work, we extend the capabilities of this powerful imaging tool to investigate ultrafast electron dynamics in a biological system by imaging and controlling light induced electronic and chemical changes in the conductive network of multicellular cable bacteria. Using electron energy loss spectroscopy (EELS), we first observed a laser induced increase in {\pi}-electron density, accompanied by spectral peak broadening and a blueshift features indicative of enhanced conductivity and structural modification. We also traced the effect of ultrafast laser pumping on bulk plasmon electron oscillations by monitoring changes in the plasmon like resonance peak. Additionally, we visualized laser induced chemical structural changes in cable bacteria in real space. The imaging results revealed carbon enrichment alongside a depletion of nitrogen and oxygen, highlighting the controllability of chemical dynamics. Moreover, time resolved EELS measurements further revealed a picosecond scale decay and recovery of both {\pi}-electron and plasmonic features, attributed to electron phonon coupling. In addition to shedding light on the mechanism of electron motion in cable bacteria, these findings demonstrate ultrafast modulation and switching of conductivity, underscoring their potential as bio-optoelectronic components operating on ultrafast timescales.

  • 7 authors
·
Oct 2, 2025

Localized Heating and Dynamics of the Solar Corona due to a Symbiosis of Waves and Reconnection

The Sun's outer atmosphere, the corona, is maintained at mega-Kelvin temperatures and fills the heliosphere with a supersonic outflowing wind. The dissipation of magnetic waves and direct electric currents are likely to be the most significant processes for heating the corona, but a lively debate exists on their relative roles. Here, we suggest that the two are often intrinsically linked, since magnetic waves may trigger current dissipation, and impulsive reconnection can launch magnetic waves. We present a study of the first of these processes by using a 2D physics-based numerical simulation using the Adaptive Mesh Refined (AMR) Versatile Advection Code (VAC). Magnetic waves such as fast magnetoacoustic waves are often observed to propagate in the large-scale corona and interact with local magnetic structures. The present numerical simulations show how the propagation of magnetic disturbances towards a null point or separator can lead to the accumulation of the electric currents. Lorentz forces can laterally push and vertically stretch the magnetic fields, forming a current sheet with a strong magnetic-field gradient. The magnetic field lines then break and reconnect, and so contribute towards coronal heating. Numerical results are presented that support these ideas and support the concept of a symbiosis between waves and reconnection in heating the solar corona.

  • 9 authors
·
Mar 20, 2025

Electromagnetic drift-kinetic particle-in-cell model with energy and charge conservation for studying finite-β plasmas

The paper proposes a generalization of the fully implicit energy- and charge-conserving electromagnetic particle-in-cell method to the case where the lightest type of plasma particle (electrons) is described in the drift-kinetic approximation. This allows us to remove the very strict time step limitation of this method requiring to resolve the gyrorotation of electrons. Since the drift-kinetic model is only applicable to light particles whose contribution to plasma polarization is small, this model can be further simplified by neglecting the electron polarization drift and including in Maxwell's equations, in addition to the current of gyrocenters, only the magnetization current. In order for such a hybrid model to retain conservative properties in finite-difference form, a method of self-consistent interpolation of nabla B in the mirror force from grid to particle and the magnetization vector from particle to grid is proposed. Unlike existing drift-kinetic models, this model is not limited to considering small perturbations near a given equilibrium, and therefore allows one to study the formation of plasma equilibria in regimes with a finite ratio of plasma to magnetic field pressure. Testing of the parallel code implemented in C++ using the PETSc library confirmed the fulfillment of the finite-difference laws of energy and charge conservation, as well as the ability of the model (in the drift-kinetic version for all types of particles) to correctly reproduce the diamagnetic effect and longitudinal ion-acoustic wave.

  • 3 authors
·
Sep 30

Magnetic Susceptibility of Superconducting Films in the Meissner-London Regime

Extracting the London penetration depth, λ(T), from the measured magnetic susceptibility, χ(T), of a superconducting platelet in a perpendicular magnetic field requires knowing the function χ(λ) computed for the actual sample geometry. Thin films are increasingly important in quantum computing and superconducting electronics, most of which operate at ultra-low excitation fields in the vortex-free regime. Understanding their electromagnetic response in the Meissner--London (finite-λ, no vortices) state is therefore essential for extracting intrinsic properties such as the London penetration depth and superfluid phase stiffness. While numerous prior works have addressed different aspects of this problem, here we focus on providing an analytical semi-empirical representation of χ(λ) based on the 2D sheet-current model and establishing the limits of its applicability using two independent full 3D numerical solutions: finite-element modeling and a volume-current integral equation. As a result, we provide χ(λ) for a disc of radius a and thickness d in closed form, valid for all λ and for aspect ratios δequiv d/(2a)le0.05, and accurate to 0.1%. The two-dimensional sheet description with Pearl length Λ=2λ^2/d is adequate for δlesssim10^{-4} and λgtrsim 4d. Thicker films require the full closed form, which includes the three-dimensional corrections. Using the same numerical analysis, we provide an empirical formula that maps rectangular samples---the geometry most commonly used in experiments---onto a disc with an ``effective radius'' for subsequent calculation of χ(λ), and formulate a complete calibration protocol for whole-sample susceptibility measurements.

  • 1 authors
·
Oct 13

Searching for Materials with High Refractive Index and Wide Band Gap: A First-Principles High-Throughput Study

Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive index appearing in small gap materials and vice-versa. Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. The data are then analyzed through a simple model involving two main descriptors: the average optical gap and the effective frequency. The former can be determined directly from the electronic structure of the compounds, but the latter cannot. This calls for further analysis in order to obtain a predictive model. Nonetheless, it turns out that the negative effect of a large band gap on the refractive index can counterbalanced in two ways: (i) by limiting the difference between the direct band gap and the average optical gap which can be realized by a narrow distribution in energy of the optical transitions and (ii) by increasing the effective frequency which can be achieved through either a high number of transitions from the top of the valence band to the bottom of the conduction or a high average probability for these transitions. Focusing on oxides, we use our data to investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and non-linear regime (waveguides, optical modulators, laser, frequency converter, etc.).

  • 6 authors
·
Sep 4, 2018

Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr_2RuO_4

Electron-electron (e-e) and electron-phonon (e-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles e-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of e-e and e-ph interactions in correlated materials. We compute the e-ph self-energy using the DMFT electron Green's function, and combine it with the e-e self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the e-ph and e-e contributions to the resistivity and spectral functions in the correlated metal Sr_2RuO_4. In this material, our results show that e-e interactions dominate transport and spectral broadening in the temperature range we study (50-310~K), while e-ph interactions are relatively weak and account for only sim10\% of the experimental resistivity. We also compute effective scattering rates, and find that the e-e interactions result in scattering several times greater than the Planckian value k_BT, whereas e-ph interactions are associated with scattering rates lower than k_BT. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with e-ph interactions in a consistent way, advancing quantitative studies of correlated materials.

  • 5 authors
·
Apr 13, 2023

Nonequilibrium Phenomena in Driven and Active Coulomb Field Theories

The classical Coulomb gas model has served as one of the most versatile frameworks in statistical physics, connecting a vast range of phenomena across many different areas. Nonequilibrium generalisations of this model have so far been studied much more scarcely. With the abundance of contemporary research into active and driven systems, one would naturally expect that such generalisations of systems with long-ranged Coulomb-like interactions will form a fertile playground for interesting developments. Here, we present two examples of novel macroscopic behaviour that arise from nonequilibrium fluctuations in long-range interacting systems, namely (1) unscreened long-ranged correlations in strong electrolytes driven by an external electric field and the associated fluctuation-induced forces in the confined Casimir geometry, and (2) out-of-equilibrium critical behaviour in self-chemotactic models that incorporate the particle polarity in the chemotactic response of the cells. Both of these systems have nonlocal Coulomb-like interactions among their constituent particles, namely, the electrostatic interactions in the case of the driven electrolyte, and the chemotactic forces mediated by fast-diffusing signals in the case of self-chemotactic systems. The results presented here hint to the rich phenomenology of nonequilibrium effects that can arise from strong fluctuations in Coulomb interacting systems, and a rich variety of potential future directions, which are discussed.

  • 2 authors
·
Jul 1, 2022

Magnetic Anisotropy in Two-dimensional van der Waals Magnetic Materials and Their Heterostructures: Importance, Mechanisms, and Opportunities

Two-dimensional (2D) magnetism in atomically thin van der Waals (vdW) monolayers and heterostructures has attracted significant attention due to its promising potential for next-generation spintronic and quantum technologies. A key factor in stabilizing long-range magnetic order in these systems is magnetic anisotropy, which plays a crucial role in overcoming the limitations imposed by the Mermin-Wagner theorem. This review provides a comprehensive theoretical and experimental overview of the importance of magnetic anisotropy in enabling intrinsic 2D magnetism and shaping the electronic, magnetic, and topological properties of 2D vdW materials. We begin by summarizing the fundamental mechanisms that determine magnetic anisotropy, emphasizing the contributions from strong ligand spin-orbit coupling of ligand atoms and unquenched orbital magnetic moments. We then examine a range of material engineering approaches, including alloying, doping, electrostatic gating, strain, and pressure, that have been employed to effectively tune magnetic anisotropy in these materials. Finally, we discuss open challenges and promising future directions in this rapidly advancing field. By presenting a broad perspective on the role of magnetic anisotropy in 2D magnetism, this review aims to stimulate ongoing efforts and new ideas toward the realization of robust, room-temperature applications based on 2D vdW magnetic materials and their heterostructures.

  • 2 authors
·
Aug 6, 2025

Droplet-triggered Faraday waves in a vertically forced bath

Repeated impacts of a droplet on a vertically forced bath can produce a growing Faraday-wave response under forcing conditions for which the corresponding initially undisturbed bath remains linearly stable. We investigate this mechanism using axisymmetric two-phase direct numerical simulations over a wide range of Reynolds and Weber numbers. The resulting phenomenological regime map identifies quasi-periodic, decaying, faint, and unstable-bath responses. Along the parameter path considered here, the transition to the unstable-bath regime occurs over a narrow range of Weber numbers and varies only weakly with Reynolds number. In the unstable regime, the bath develops a coherent subharmonic response at half the forcing frequency, while disturbances in the decaying regime remain broadband and weaken between successive rebounds. Bath-only simulations show that a finite-amplitude perturbation representative of droplet impact can seed the confined radial mode susceptible to parametric forcing, initiating a growing subharmonic response below the linear instability threshold of the initially flat bath. A reduced capillary-dominated model provides a scaling estimate for the impact-equivalent perturbation amplitude, and bath-only simulations initialized with these perturbations reproduce the bounded-to-growing transition observed in the coupled simulations. Floquet analysis of the finite cylindrical bath identifies the first axisymmetric Neumann mode as having the lowest subharmonic instability threshold. A time-resolved Bessel decomposition independently shows that the growing bath response is dominated by the same radial mode, while the droplet-induced subharmonic response projects predominantly onto this structure. These results identify a finite-amplitude route by which localized droplet impacts can access Faraday-wave dynamics below the linear onset threshold of an initially undisturbed bath.

  • 2 authors
·
Oct 3

Axial-metric/polar-gauge perturbations of the Maldacena-Milekhin-Popov wormhole

We study linear perturbations of the Maldacena-Milekhin-Popov (MMP) wormhole in the parity sector that pairs axial metric perturbations with polar gauge perturbations. It contains the axial gravitational mode and the electric field along the magnetic field lines. The lowest Landau level (LLL) of the charged fermions responds through its charge. The gauge components a_τ, a_ρ form a two-dimensional gauge field on the worldsheet of each field line, and the fermions respond with the exact Schwinger current. Lifted over the sphere, it gives the electric field the MMP screening mass m_S^2=αq^2, which is not small and survives in the mouth. In the throat the perturbation tilts the worldsheets, and the Casimir stress tensor acquires mixed components. Force balance then requires a current across the field lines, and charge conservation fixes an accompanying polarisation current, the counterpart of the Hall current of the polar sector. These currents close the Bianchi identities at first order in the fermionic backreaction α. The system reduces to three coupled master equations, given in closed form and matched to the fermion-free mouth. Consistency alone does not select the fermionic constitutive relation, but locality, covariance and the index theorem do. At α=0 the throat reduces to Poschl-Teller problems with masses l(l-1) and (l+1)(l+2) at m_S^2=0. At finite m_S^2 one mode is screened, one tends to the mass l^2+l+2, and one neutral charge-density wave stays exactly massless. The O(α) shifts of the massive normal frequencies are real and negative. The two parity sectors are isospectral only without fermions. The neutral channel sees an attractive region in each mouth, and a numerical solution coupled to the gravitational channel in the exact mouth potential finds no bound state. The sector has no growing mode for lge2 at this order.

  • 1 authors
·
Oct 6

Observing the Rosensweig instability of a quantum ferrofluid

Ferrofluids show unusual hydrodynamic effects due to the magnetic nature of their constituents. For increasing magnetization a classical ferrofluid undergoes a Rosensweig instability and creates self-organized ordered surface structures or droplet crystals. A Bose-Einstein condensate with strong dipolar interactions is a quantum ferrofluid that also shows superfluidity. The field of dipolar quantum gases is motivated by the search for new phases that break continuous symmetries. The simultaneous breaking of continuous symmetries like the phase invariance for the superfluid state and the translational symmetry for a crystal provides the basis of novel states of matter. However, interaction-induced crystallization in a superfluid has not been observed. Here we use in situ imaging to directly observe the spontaneous transition from an unstructured superfluid to an ordered arrangement of droplets in an atomic dysprosium Bose-Einstein condensate. By utilizing a Feshbach resonance to control the interparticle interactions, we induce a finite-wavelength instability and observe discrete droplets in a triangular structure, growing with increasing atom number. We find that these states are surprisingly long-lived and measure a hysteretic behaviour, which is typical for a crystallization process and in close analogy to the Rosensweig instability. Our system can show both superfluidity and, as shown here, spontaneous translational symmetry breaking. The presented observations do not probe superfluidity in the structured states, but if the droplets establish a common phase via weak links, this system is a very good candidate for a supersolid ground state.

  • 7 authors
·
Aug 20, 2015

Rise and Fall of Anderson Localization by Lattice Vibrations: A Time-Dependent Machine Learning Approach

The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fr\"ohlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum acoustics, emphasizing the wave nature of lattice vibrations, has enabled the exploration of previously uncharted territories of electron-lattice interaction not accessible with conventional tools such as perturbation theory. In this context, our agenda here is two-fold. First, we showcase the application of machine learning methods to categorize various interaction regimes within the subtle interplay of electrons and the dynamical lattice landscape. Second, we shed light on a nebulous region of electron dynamics identified by the machine learning approach and then attribute it to transient localization, where strong lattice vibrations result in a momentary Anderson prison for electronic wavepackets, which are later released by the evolution of the lattice. Overall, our research illuminates the spectrum of dynamics within the Fr\"ohlich model, such as transient localization, which has been suggested as a pivotal factor contributing to the mysteries surrounding strange metals. Furthermore, this paves the way for utilizing time-dependent perspectives in machine learning techniques for designing materials with tailored electron-lattice properties.

  • 4 authors
·
May 27, 2024

CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

  • 7 authors
·
Feb 27, 2023

Inflationary magnetogenesis in Proca electrodynamics with Schwinger particle production

We investigate inflationary magnetogenesis with massive vector fields, including charged scalar particle production via the Schwinger effect and its backreaction on the background electric energy density. Initially neglecting the Schwinger effect, we quantize the vector field and solve the equations of motion for transverse and longitudinal modes, computing the energy momentum tensor. We then incorporate the backreaction of the electric energy density and show that the longitudinal energy density is subleading compared to the electric background. Since the electric energy density dominates the magnetic contribution, we can treat the former separately from the perturbative contributions. We adopt this approach when studying particle production via the Schwinger effect, assuming that its backreaction acts only on the background electric energy density. The latter is computed using a classical background electromagnetic field minimally coupled to a quantum complex scalar field. The magnetic and longitudinal components are instead described through quantum fields. In this framework, the Schwinger production affects only the electric energy density, as long as it remains dominant compared to the other components. As a consistency check, we verify that for a null coupling constant we recover the same electric energy density as obtained within the fully quantum electromagnetic description. Finally, we show that for non-null coupling constants Schwinger particle production drastically reduces the electric energy density during the final stages of inflation.

  • 2 authors
·
Oct 3

Photon evolution through light-particle conversion in stochastic magnetic fields: Kramers--Kronig relations and universality

We study photon conversion into light particles, such as dilatons, axions, and gravitons, induced by background magnetic fields, and formulate the resulting evolution in terms of the Stokes parameters. We show that photon conversion reduces to an effective non-unitary evolution of the photon sector. In the perturbative regime, the Hermitian and anti-Hermitian parts of the effective photon Hamiltonian are related through Kramers--Kronig relations, revealing that the changes in the Stokes parameters are not independent. We apply this general framework to photon evolution in Gaussian stochastic magnetic fields with possible helicity, and derive the ensemble-averaged evolution of the Stokes parameters. We find that two nonzero contributions arise even in the absence of magnetic helicity, which respectively correspond to the overall attenuation of all the Stokes parameters and to an irrelevant overall phase. We also find that magnetic helicity gives rise to two additional contributions, one of which changes the circular polarization while the other induces a rotation of linear polarization. These contributions form two Kramers--Kronig pairs. In particular, photon conversion induced by magnetic helicity is accompanied by both circular-polarization and birefringent responses. The same structure appears in dilaton-photon, axion-photon, and graviton-photon systems, revealing universality of photon conversion in magnetic fields.

  • 3 authors
·
Oct 7