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Jun 17

Machine learning for materials discovery: two-dimensional topological insulators

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further, development is limited by the scarcity of viable candidates. Here we present and discuss machine learning-accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We discover 56 non-trivial materials, of which 17 novel insulating candidates for further investigation, for which we corroborate their topological properties with density functional theory calculations. This strategy is 10times more efficient than the trial-and-error approach while few orders of magnitude faster and is a proof of concept for guiding improved materials discovery search strategies.

  • 3 authors
·
Jul 14, 2021

Doping the chiral spin liquid -- topological superconductor or chiral metal?

We point out that there are two different chiral spin liquid states on the triangular lattice and discuss the conducting states that are expected on doping them. These states labeled CS1 and CS2 are associated with two distinct topological orders with different edge states, although they both spontaneously break time reversal symmetry and exhibit the same quantized spin Hall conductance. While CSL1 is related to the Kalmeyer-Laughlin state, CSL2 is the ν=4 member of Kitaev's 16 fold way classification. Both states are described within the Abrikosov fermion representation of spins, and the effect of doping can be accessed by introducing charged holons. On doping CSL2, condensation of charged holons leads to a topological d+id superconductor. However on doping CSL1 , in sharp contrast , two different scenarios can arise: first, if holons condense, a chiral metal with doubled unit cell and finite Hall conductivity is obtained. However, in a second novel scenario, the internal magnetic flux adjusts with doping and holons form a bosonic integer quantum Hall (BIQH) state. Remarkably, the latter phase is identical to a d+id superconductor. In this case the Mott insulator to superconductor transition is associated with a bosonic variant of the integer quantum Hall plateau transition for the holon. We connect the above two scenarios to two recent numerical studies of doped chiral spin liquids on triangular lattice. Our work clarifies the complex relation between topological superconductors, chiral spin liquids and quantum criticality .

  • 3 authors
·
Nov 19, 2020

High-throughput calculations of magnetic topological materials

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has enabled the understanding of and the search for paramagnetic topological materials. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC), here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

  • 9 authors
·
Feb 28, 2020

Multiflavor Mott insulators in quantum materials and ultracold atoms

Mott insulators with large and active (or multiflavor) local Hilbert spaces widely occur in quantum materials and ultracold atomic systems, and are dubbed "multiflavor Mott insulators". For these multiflavored Mott insulating materials, the spin-only description with the quadratic spin interactions is often insufficient to capture the major physical processes. In the situation with active orbitals, the Kugel-Khomskii superexchange model was then proposed. We briefly review this historical model and discuss the modern developments beyond the original spin-orbital context. These include and are not restricted to the 4d/5d transition metal compounds with the spin-orbit-entangled J=3/2 quadruplets, the rare-earth magnets with two weakly-separated crystal field doublets, breathing magnets and/or the cluster and molecular magnets, et al. We explain the microscopic origin of the emergent Kugel-Khomskii physics in each realization with some emphasis on the J=3/2 quadruplets, and refer the candidate multiflavor Mott insulators as "J=3/2 Mott insulators". For the ultracold atoms, we review the multiflavor Mott insulator realization with the ultracold alkaline and alkaline-earth atoms on the optical lattices. Despite a large local Hilbert space from the atomic hyperfine spin states, the system could naturally realize a large symmetry group such as the Sp(N) and SU(N) symmetries. These ultracold atomic systems lie in the large-N regime of these symmetry groups and are characterized by strong quantum fluctuations. The Kugel-Khomskii physics and the exotic quantum ground states with the "baryon-like" physics can appear in various limits. We conclude with our vision and outlook on this subject.

  • 2 authors
·
Dec 5, 2021

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

Weyl, Dirac and high-fold chiral fermions in topological quantum materials

Quantum materials hosting Weyl fermions have opened a new era of research in condensed matter physics. First proposed in 1929 in particle physics, Weyl fermions have yet to be observed as elementary particles. In 2015, Weyl fermions were detected as collective electronic excitations in the strong spin-orbit coupled material tantalum arsenide, TaAs. This discovery was followed by a flurry of experimental and theoretical explorations of Weyl phenomena in materials. Weyl materials naturally lend themselves to the exploration of the topological index associated with Weyl fermions and their divergent Berry curvature field, as well as the topological bulk-boundary correspondence giving rise to protected conducting surface states. Here, we review the broader class of Weyl topological phenomena in materials, starting with the observation of emergent Weyl fermions in the bulk and of Fermi arc states on the surface of the TaAs family of crystals by photoemission spectroscopy. We then discuss some of the exotic optical and magnetic responses observed in these materials, as well as the progress in developing some of the related chiral materials. We discuss the conceptual development of high-fold chiral fermions, which generalize Weyl fermions, and we review the observation of high-fold chiral fermion phases by taking the rhodium silicide, RhSi, family of crystals as a prime example. Lastly, we discuss recent advances in Weyl-line phases in magnetic topological materials. With this Review, we aim to provide an introduction to the basic concepts underlying Weyl physics in condensed matter, and to representative materials and their electronic structures and topology as revealed by spectroscopic studies. We hope this work serves as a guide for future theoretical and experimental explorations of chiral fermions and related topological quantum systems with potentially enhanced functionalities.

  • 6 authors
·
Mar 2, 2021

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

First Order Quantum Phase Transition in the Hybrid Metal-Mott Insulator Transition Metal Dichalcogenide 4Hb-TaS2

Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock for exploration of such hybrid systems. They host a variety of exotic electronic phases and their Van der Waals nature enables to admix them, either by exfoliation and stacking or by stoichiometric growth, and thereby induce novel correlated complexes. Here we investigate the compound 4Hb-TaS_2 that interleaves the Mott-insulating state of 1T-TaS_2 and the putative spin liquid it hosts together with the metallic state of 2H-TaS_2 and the low temperature superconducting phase it harbors. We reveal a thermodynamic phase diagram that hosts a first order quantum phase transition between a correlated Kondo cluster state and a flat band state in which the Kondo cluster becomes depleted. We demonstrate that this intrinsic transition can be induced by an electric field and temperature as well as by manipulation of the interlayer coupling with the probe tip, hence allowing to reversibly toggle between the Kondo cluster and the flat band states. The phase transition is manifested by a discontinuous change of the complete electronic spectrum accompanied by hysteresis and low frequency noise. We find that the shape of the transition line in the phase diagram is determined by the local compressibility and the entropy of the two electronic states. Our findings set such heterogeneous structures as an exciting platform for systematic investigation and manipulation of Mott-metal transitions and strongly correlated phases and quantum phase transitions therein.

  • 11 authors
·
Mar 2, 2023

Emergence of a new band and the Lifshitz transition in kagome metal ScV_6Sn_6 with charge density wave

Topological kagome systems have been a topic of great interest in condensed matter physics due totheir unique electronic properties. The vanadium-based kagome materials are particularly intrigu-ing since they exhibit exotic phenomena such as charge density wave (CDW) and unconventionalsuperconductivity. The origin of these electronic instabilities is not fully understood, and the re-cent discovery of a charge density wave in ScV6Sn6provides a new avenue for investigation. In thiswork, we investigate the electronic structure of the novel kagome metal ScV6Sn6using angle resolvedphotoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), and first-principlesdensity functional theory calculations. Our analysis reveals for the first time the temperature-dependent band changes of ScV6Sn6and identifies a new band that exhibits a strong signatureof a structure with CDW below the critical temperature. Further analysis revealed that this newband is due to the surface kagome layer of the CDW structure. In addition, a Lifshitz transition isidentified in the ARPES spectra that is related to the saddle point moving across the Fermi levelat the critical temperature for the CDW formation. This result shows the CDW behavior may alsobe related to nesting of the saddle point, similar to related materials. However, no energy gap is observed at the Fermi level and thus the CDW is not a typical Fermi surface nesting scenario. These results provide new insights into the underlying physics of the CDW in the kagome materials and could have implications for the development of materials with new functionality.

  • 13 authors
·
Feb 27, 2023

2D Theoretically Twistable Material Database

The study of twisted two-dimensional (2D) materials, where twisting layers create moiré superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted bilayer graphene (TBG) and twisted transition metal dichalcogenides (TMDs) have been extensively studied, the broader potential of a seemingly infinite set of other twistable 2D materials remains largely unexplored. In this paper, we define "theoretically twistable materials" as single- or multi-layer structures that allow for the construction of simple continuum models of their moiré structures. This excludes, for example, materials with a "spaghetti" of bands or those with numerous crossing points at the Fermi level, for which theoretical moiré modeling is unfeasible. We present a high-throughput algorithm that systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database. By analyzing key electronic properties, we identify thousands of new candidate materials that could host rich topological and strongly correlated phenomena when twisted. We propose representative twistable materials for realizing different types of moiré systems, including materials with different Bravais lattices, valleys, and strength of spin-orbital coupling. We provide examples of crystal growth for several of these materials and showcase twisted bilayer band structures along with simplified twisted continuum models. Our results significantly broaden the scope of moiré heterostructures and provide a valuable resource for future experimental and theoretical studies on novel moiré systems.

  • 25 authors
·
Nov 14, 2024

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