publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2018-08-23 | Bond relaxation, electronic and magnetic behavior of 2D metals structures Y on Li(110) surface | We investigated the bond, electronic and magnetic behavior of adsorption
Yttrium atoms on Lithium (110) surface using a combination of
Bond-order-length-strength(BOLS) correlation and density-functional
theory(DFT). We found that adsorption Y atoms on Li(110) surfaces form
two-dimensional (2D) geometric structures of h... | 1809.03407v1 |
2019-01-16 | Structure and dielectric properties of Ba$_2$Cu$_x$Y$_{1-x}$TaO$_{6-y}$ double perovskite | In this paper, we reported the effect of Cu doping on the structural and
dielectric properties of Ba$_2$Y$_{1-x}$Cu$_x$TaO$_{6-y}$ (0.00 $\leq$ x $\leq$
0.50) ceramics at room temperature. The Copper for Yttrium substitution reduces
the sintering temperature and leads to structural changes in the Ba$_2$YTaO$_6$
rock-sa... | 1901.05548v2 |
2020-03-23 | Chemical characterization of dislocation in yttria-stabilized zirconia | This study demonstrates that a space charge layer is formed on dislocation
during mechanical deformation at elevated temperature. High density of
dislocation lines is generated in bulk single crystalline Y2O3 stabilized ZrO2
(YSZ) by uniaxial compression at elevated temperature. The creation of
dislocation is proven wi... | 2003.10093v1 |
2020-04-02 | Optical spectra of rare-earth nickelates | Based on the electronic band structure obtained from first principles DFT
calculations, the opticalspectra of yttrium and neodymium nickelates are
computed. We show that the results are in fairagreement with available
experimental data. We clarify the electronic transitions at the origin of
thefirst two peaks, highligh... | 2004.01100v1 |
2022-06-25 | High cooperativity coupling of rare earth spins with planar superconducting resonator | Interfacing superconducting microwave resonator with rare earth doped
crystals presents a promising hybrid quantum system for applications including
spin-assisted transducers and memories. The coupling strength between spins of
rare earth ions and the microwave photons is characterized by the
cooperativity. Here we rep... | 2206.12646v1 |
2022-12-27 | Study on the hydrogen behavior in Y and Co doped barium-zirconate | Hydrogen release behavior from mixed-perovskite oxide, yttrium and cobalt
doped barium-zirconate, BaZr$_{0.955}$Y$_{0.03}$Co$_{0.015}$O$_{3-a}$ (BZYC)
exposed to D$_2$ or D$_2$O atmosphere was studied by thermal desorption
spectroscopy (TDS) detecting deuterium gas (D$_2$) and heavy water vapor
(D$_2$O) separately. The... | 2301.02522v1 |
2024-02-04 | A critical assessment of the dislocation-driven model for superplasticity in yttria tetragonal zirconia polycrystals | In this paper, the origin of the threshold stress in pure 3 mol %-yttria
tetragonal zirconia polycrystals (YTZP) is analysed in detail. At this regard,
the two explanations reported in literature are discussed thoroughly. One of
them invokes dislocation activity as the origin for such quantity, whereas the
other one is... | 2402.04015v1 |
2000-06-23 | ORFEUS II echelle spectra: On the influence of iron-group line blanketing in the Far-UV spectral range of hot subdwarfs | We present an analysis of the subdwarf O star Feige 67 with a fully
metal-line blanketed NLTE model atmosphere based on high-resolution Far-UV
(912-2000 A) and Near-UV (2000-3400 A) spectra from new ORFEUS II echelle
observations and the IUE final archive. The Far-UV spectra are heavily
blanketed by iron and nickel lin... | 0006341v1 |
2002-05-04 | Iron abundance in hot hydrogen-deficient central stars and white dwarfs from FUSE, HST, and IUE spectroscopy | We present a first systematic investigation of the iron abundance in very hot
(Teff>50,000K) hydrogen-deficient post-AGB stars. Our sample comprises 16
PG1159 stars and four DO white dwarfs. We use recent FUSE observations as well
as HST and IUE archival data to perform spectral analyses with line blanketed
NLTE model ... | 0205058v1 |
2001-10-18 | Suppression of Tc in the (Y0.9Ca0.1)Ba2Cu4-xFexO8 system | In this paper, the effects produced by the iron substitutions in the
(Y0.9Ca0.1)Ba2Cu4-xFexO8 system on the superconducting and structural
properties are studied. The Rietveld fit of the crystal structure and Mossbauer
spectroscopy results of (Y0.9Ca0.1)Ba2Cu4-xFexO8 samples indicate that, the
iron atoms occupy the Cu(... | 0110388v1 |
1995-06-30 | Structural and Magnetic Properties of Trigonal Iron | First principles calculations of the electronic structure of trigonal iron
were performed using density function theory. The results are used to predict
lattice spacings, magnetic moments and elastic properties; these are in good
agreement with experiment for both the bcc and fcc structures. We find however,
that in ex... | 9506009v1 |
2007-12-05 | Vertical stratification of iron abundance in atmospheres of blue horizontal-branch stars | The observed slow rotation and abundance peculiarities of certain blue
horizontal branch (BHB) stars suggests that atomic diffusion can be important
in their stellar atmospheres and can lead to vertical abundance stratification
of chemical species in the atmosphere. To verify this hypothesis, we have
undertaken an abun... | 0712.0809v1 |
2009-09-03 | A Mechanism for the Oxygen and Iron Bimodal Radial Distribution Formation in the Disc of our Galaxy | Recently it has been proposed that there are two types of SN Ia progenitors
-- short-lived and long-lived. On the basis of this idea, we develope a theory
of a unified mechanism for the formation of the bimodal radial distribution of
iron and oxygen in the Galactic disc. The underlying cause for the formation of
the fi... | 0909.0626v1 |
2011-03-23 | Magnetic Frustration and Iron-Vacancy Ordering in Iron-Chalcogenide | We show that the magnetic and vacancy orders in the 122
$(A_{1-y}Fe_{2-x}Se_2)$ iron-chalcogenides can be naturally derived from the
$J_1-J_2-J_3$ model with $J_1$ being the ferromagnetic (FM) nearest neighbor
exchange coupling and $J_{2}, J_3$ being the antiferromagnetic (AFM) next and
third nearest neighbor ones resp... | 1103.4599v2 |
2011-09-01 | Iron and nickel diffusion in subdwarf B stars | Pulsations in subdwarf B stars are attributed to radiative levitation of
iron-group elements in the stellar envelope. Until now, only iron diffusion is
accounted for in stellar models used for sdB seismology. However, nickel has
also been suggested as a contributor to the opacity bump that drives the
pulsation modes. S... | 1109.0121v1 |
2012-06-20 | Mössbauer study of the '11' iron-based superconductors parent compound Fe(1+x)Te | 57Fe Moessbauer spectroscopy was applied to investigate the superconductor
parent compound Fe(1+x)Te for x=0.06, 0.10, 0.14, 0.18 within the temperature
range 4.2 K - 300 K. A spin density wave (SDW) within the iron atoms occupying
regular tetrahedral sites was observed with the square root of the mean square
amplitude... | 1206.4439v1 |
2013-02-20 | Absence of strong magnetic fluctuations in the iron phosphide superconductors LaFePO and Sr2ScO3FeP | We report neutron inelastic scattering measurements on polycrystalline LaFePO
and Sr2ScO3FeP, two members of the iron phosphide families of superconductors.
No evidence is found for any magnetic fluctuations in the spectrum of either
material in the energy and wavevector ranges probed. Special attention is paid
to the ... | 1302.5057v2 |
2013-04-23 | Theoretical study of solid iron nanocrystal movement inside a carbon nanotube | We use a first-principles based kinetic Monte Carlo simulation to study the
movement of a solid iron nanocrystal inside a carbon nanotube driven by the
electrical current. The origin of the iron nanocrystal movement is the
electromigration force. Even though the iron nanocrystal appears to be moving
as a whole, we find... | 1304.6438v1 |
2014-04-14 | Structure and composition of the superconducting phase in alkali iron selenide K$_y$Fe$_{1.6+x}$Se$_2$ | We use neutron diffraction to study the temperature evolution of the average
structure and local lattice distortions in insulating and superconducting
potassium iron selenide K$_y$Fe$_{1.6+x}$Se$_2$. In the high temperature
paramagnetic state, both materials have a single phase with crystal structure
similar to that of... | 1404.3715v1 |
2014-08-05 | Effect of the iron valence in the two types of layers in LiFeO$_2$Fe$_2$Se$_2$ | We perform electronic structure calculations for the recently synthesized
iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other
iron-based superconductors, this material comprises two different iron atoms in
3$d^5$ and 3$d^6$ configurations. In band theory, both contribute to the
low-energy electronic s... | 1408.0960v2 |
2014-12-16 | Raman-assisted crystallography reveals end-on peroxide intermediates in a nonheme iron enzyme | Iron-peroxide intermediates are central in the reaction cycle of many
iron-containing biomolecules. We trapped iron(III)-(hydro)peroxo species in
crystals of superoxide reductase (SOR), a nonheme mononuclear iron enzyme that
scavenges superoxide radicals. X-ray diffraction data at 1.95 angstrom
resolution and Raman spe... | 1412.5040v1 |
2015-01-05 | Reversed anisotropy of the in-plane resistivity in the antiferromagnetic phase of iron tellurides | We systematically investigated the anisotropic in-plane resistivity of the
iron telluride including three kinds of impurity atoms: excess Fe, Se
substituted for Te, and Cu substituted for Fe. Sizable resistivity anisotropy
was found in the magneto-structurally ordered phase whereas the sign is
opposite ($\rho_a$ $>$ $\... | 1501.00774v1 |
2015-03-24 | Iron spin crossover and its influence on post-perovskite transitions in MgSiO$_3$ and MgGeO$_3$ | MgGeO$_3$-perovskite is known to be a low-pressure analog of
MgSiO$_3$-perovskite in many respects, but especially in regard to the
post-perovskite transition. As such, investigation of spin state changes in
Fe-bearing MgGeO$_3$ might help to clarify some aspects of this type of state
change in Fe-bearing MgSiO$_3$. Us... | 1503.07194v1 |
2015-05-20 | An equatorial ultra iron-poor star identified in BOSS | We report the discovery of SDSS J131326.89-001941.4, an ultra iron-poor red
giant star ([Fe/H] ~ -4.3) with a very high carbon abundance ([C/Fe]~ +2.5).
This object is the fifth star in this rare class, and the combination of a
fairly low effective temperature (Teff ~ 5300 K), which enhances line
absorption, with its b... | 1505.05555v1 |
2015-07-21 | Pressure-induced Superconductivity in the Iron-based Ladder Material BaFe2S3 | All the iron-based superconductors identified to date share a square lattice
composed of Fe atoms as a common feature, despite having different crystal
structures. In copper-based materials, the superconducting phase emerges not
only in square lattice structures but also in ladder structures. Yet iron-based
superconduc... | 1507.05864v1 |
2016-10-27 | Non-trivial role of interlayer cation states in iron-based superconductors | Unconventional superconductivity in iron pnictides and chalcogenides has been
suggested to be controlled by the interplay of low-energy antiferromagnetic
spin fluctuations and the particular topology of the Fermi surface in these
materials. Based on this premise, one would also expect the large class of
isostructural a... | 1610.08626v1 |
2017-01-12 | Interplay of iron and rare-earth magnetic order in rare-earth iron pnictide superconductors under magnetic field | The magnetic properties of iron pnictide superconductors with magnetic
rare-earth ions under strong magnetic field are investigated based on the
cluster self-consistent field method. Starting from an effective Heisenberg
model, we present the evolution of magnetic structures on magnetic field in
RFeAsO (R=Ce, Pr, Nd, S... | 1701.03258v1 |
2018-09-13 | In situ soft x-ray absorption spectroscopic study of Fe/MgO interfaces | Interfacial reaction between iron and MgO has been studied in situ during
deposition of iron on MgO surface, using soft x-ray absorption spectroscopy.
High sensitivity of the technique which is capable of detecting even a sub
monolayer of a given phase, combined with in situ measurements as a function of
iron layer thi... | 1809.04782v2 |
2019-01-30 | Tidally-Distorted, Iron-Enhanced Exoplanets Closely Orbiting Their Stars | The transiting planet candidate KOI 1843.03 ($0.6 R_\oplus$ radius, 4.245
hour orbital period, $0.46 M_\odot$ host star) has the shortest orbital period
of any planet yet discovered. Here we show, using the first three-dimensional
interior structure simulations of ultra-short-period tidally distorted rocky
exoplanets, ... | 1901.10666v2 |
2019-09-25 | Globular Cluster Intrinsic Iron Abundance Spreads: I. Catalog | We present an up-to-date catalog of intrinsic iron abundance spreads in the
55 Milky Way globular clusters for which sufficiently precise spectroscopic
measurements are available. Our method combines multiple datasets when possible
to improve the statistics, taking into account the fact that different methods
and instr... | 1909.11731v1 |
2020-04-07 | Electronic correlations and transport in iron at Earth's core conditions | The transport properties of iron under Earth's inner core conditions are
essential input for the geophysical modelling but are poorly constrained
experimentally. Here we show that the thermal and electrical conductivity of
iron at those conditions remains high even if the electron-electron-scattering
(EES) is properly ... | 2004.03700v2 |
2021-07-10 | Phase separation near the charge neutrality point in FeSe$_{1-x}$Te$_{x}$ crystals with x $<$ 0.15 | Our study of FeSe$ _ {1-x}$Te$ _ {x}$ crystals with x $<$ 0.15 shows that the
phase separation in these compositions occurs into phases with a different
stoichiometry of iron. This phase separation may indicate structural
instability of the iron plane in the studied range of compositions. To explain
it, we discuss the ... | 2107.04793v2 |
2021-10-27 | Synthesis and Characterisation of Iron Oxide Nanoparticles with Tunable Sizes by Hydrothermal Method | The present study investigates the effect of different reaction times on the
crystallinity, surface morphology and size of iron oxide nanoparticles. In this
synthetic system, aqueous iron (III) nitrate (Fe(NO$_3$)$_3\cdot9$H$_2$O)
nonahydrate, provided the iron source and triethylamine was the precipitant and
alkaline ... | 2110.14774v1 |
2022-07-29 | Structural investigation of Ayurveda Lauha (Iron) Bhasma | In Ayurveda, Lauha (Iron) bhasma is primarily used to cure diseases related
with iron deficiency in humans. It is produced from purified raw metallic iron
using a combination of multi-step traditional preparation processes described
in the Ayurveda literature. Here, we present results of structural
investigation perfor... | 2207.14615v3 |
2022-10-18 | Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory | We present a comprehensive investigation of the electrical and thermal
conductivity of iron under high pressures at ambient temperature, employing the
real-time formulation of time-dependent density functional theory (RT-TDDFT).
Specifically, we examine the influence of a Hubbard correction (+\textit{U}) to
account for... | 2210.10132v3 |
2023-01-16 | The fate of water in hydrogen-based iron oxide reduction | Gas-solid reactions are cornerstones of many catalytic and redox processes
that will underpin the energy and sustainability transition. The specific case
of hydrogen-based iron oxide reduction is the foundation to render the global
steel industry fossil-free, an essential target as iron production is the
largest single... | 2301.06391v1 |
2024-04-04 | The economic consequences of geopolitical fragmentation: Evidence from the Cold War | The Cold War was the defining episode of geopolitical fragmentation in the
twentieth century. Trade between East and West across the Iron Curtain (a
symbolical and physical barrier dividing Europe into two distinct areas) was
restricted, but the severity of these restrictions varied over time. We
quantify the trade and... | 2404.03508v1 |
2010-10-25 | An extremely peculiar hot subdwarf with a ten-thousand-fold excess of zirconium, yttrium, and strontium | Helium-rich subdwarf B (He-sdB) stars represent a small group of low-mass hot
stars with luminosities greater than those of conventional subdwarf B stars,
and effective temperatures lower than those of subdwarf O stars. By measuring
their surface chemistry, we aim to explore the connection between He-sdB stars,
He-rich... | 1010.5146v1 |
2013-02-19 | Structure and dynamics in yttrium-based molten rare earth alkali fluorides | The transport properties of molten LiF-YF3 mixtures have been studied by
pulsed field gradient nuclear magnetic resonance spectroscopy, potentiometric
experiments, and molecular dynamics simulations. The calculated diffusion
coefficients and electric conductivities compare very well with the
measurements accross a wide... | 1302.4563v2 |
2018-10-24 | Radiation Damage and Thermal Recovery of Perovskite Superconductor Yttrium Barium Copper Oxide | High temperature superconducting materials are being considered to generate
the magnetic fields required for the confinement of plasma in fusion reactors.
The present study aims to assess the microstructural degradation resulting from
ion implantation at room temperature under two implantation conditions in
Yttrium Bar... | 1810.10477v3 |
2019-01-10 | High-cooperativity coupling of a rare-earth spin ensemble to a superconducting resonator using yttrium orthosilicate as a substrate | Yttrium orthosilicate (Y$_2$SiO$_5$, or YSO) has proved to be a convenient
host for rare-earth ions used in demonstrations of microwave quantum memories
and optical memories with microwave interfaces, and shows promise for coherent
microwave--optical conversion owing to its favourable optical and spin
properties. The s... | 1901.03262v2 |
2019-04-05 | Osmium-Nitrosyl Oxalato-Bridged Lanthanide-Centered Pentanuclear Complexes - Synthesis, Crystal Structures and Magnetic Properties | A series of pentanuclear heterometallic coordination compounds of the general
formula (Bu 4 N) 5 [Ln{Os(NO)($\mu$-ox)-Cl 3 } 4 (H 2 O) n ] [Ln = Y (for 2)
and Dy (for 3) when n = 0; Ln = Dy (for 3), Tb (for 4), and Gd (for 5) when n =
1] were synthesized by the reaction of the precursor (Bu 4 N) 2 [Os(NO)(ox)-Cl
3 ] (1... | 1904.02913v1 |
2019-09-23 | Superconductivity up to 243 K in yttrium hydrides under high pressure | The discovery of high-temperature conventional superconductivity in H3S with
a critical temperature of Tc=203 K was followed by the recent record of Tc ~250
K in the face-centered cubic (fcc) lanthanum hydride LaH10 compound. It was
realized in a new class of hydrogen-dominated compounds having a clathrate-like
crystal... | 1909.10482v1 |
2020-05-23 | Hyperfine interaction and coherence time of praseodymium ions at the site 2 in yttrium orthosilicate | Praseodymium (Pr$^{3+}$) ions doped in the site 1 of yttrium orthosilicate
(Y$_2$SiO$_5$) has been widely employed as the photonic quantum memory due to
their excellent optical coherence and spin coherence. While praseodymium ions
occupying the site 2 in Y$_2$SiO$_5$ crystal have better optical coherence as
compared wi... | 2005.11543v1 |
2021-03-09 | Chemical physics of superconductivity in layered yttrium carbide halides from first principles | We perform a thorough first-principles study on superconductivity in yttrium
carbide halide Y$_2$$X_2$C$_2$ ($X$=Cl, Br, I) whose maximum transition
temperature ($T_{\rm c}$) amounts to $\sim$10 K. A detailed analysis on the
optimized crystal structures reveals that the Y$_2$C$_2$ blocks are compressed
uniaxially upon ... | 2103.05312v1 |
2022-04-05 | Potential high-$T_{c}$ superconductivity in YCeH$_{x}$ and LaCeH$_{x}$ under pressure | Lanthanum, yttrium, and cerium hydrides are the three most well-known
superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have
gained great attention in both theoretical and experimental studies. Recent
studies have shown that ternary hydrides composed of lanthanum and yttrium can
achieve high supercon... | 2204.01921v2 |
2022-06-29 | Optical properties of oxygen-containing yttrium hydride thin films during and after the deposition | The synthesis of the photochromic YHO films is based on the oxidation of
deposited yttrium hydride in ambient conditions. The actual state of the films
during the deposition process, which is influenced by the deposition pressure
and the oxidation caused by the residual gases, is not completely known. We
report on the ... | 2206.14644v1 |
2023-07-25 | Computational design of new superconducting materials and their targeted experimental synthesis | In the last six years (2015-2021), many superconducting hydrides with
critical temperatures $\textit{T}$$_C$ of up to 253 K, a record for today, have
been discovered. Now, a special field of hydride superconductivity at ultrahigh
pressures has developed. For the most part, the properties of superhydrides are
well descr... | 2307.13313v1 |
2023-08-08 | ExoMol line lists -- LIII: Empirical Rovibronic spectra of Yttrium Oxide (YO) | Empirical line lists for the open shell molecule $^{89}$Y$^{16}$O (yttrium
oxide) and its isotopologues are presented. The line lists cover the 6 lowest
electronic states: $X {}^{2}\Sigma^{+}$, $A {}^{2}\Pi$, $A' {}^{2}\Delta$, $B
{}^{2}\Sigma^{+}$, $C {}^{2}\Pi$ and $D {}^{2}\Sigma^{+}$ up to 60000 cm$^{-1}$
($<0.167$... | 2308.04173v3 |
2001-08-01 | Conformal lattice of magnetic bubble domains in garnet film | We report experimental observations of magnetic bubble domain arrays with no
apparent translational symmetry. Additionally the results of comparative
numerical studies are discussed. Our goal is to present experimental evidence
for natural occurence of conformal structures. | 0108009v1 |
2002-10-13 | Enhanced magnetocaloric effect in frustrated magnets | The magnetothermodynamics of strongly frustrated classical Heisenberg
antiferromagnets on kagome, garnet, and pyrochlore lattices is examined. The
field induced adiabatic temperature change (dT/dH)_S is significantly larger
for such systems compared to ordinary non-frustrated magnets and also exceeds
the cooling rate o... | 0210288v1 |
2003-12-24 | Subatomic movements of a domain wall in the Peierls potential | Movements of individual domain walls in a ferromagnetic garnet were studied
with angstrom resolution. The measurements reveal that domain walls can be
locked between adjacent crystallographic planes and propagate by distinct steps
matching the lattice periodicity. Domain walls are found to be weakly mobile
within valle... | 0312631v1 |
2006-03-27 | Modeling transient absorption and thermal conductivity in a simple nanofluid | Molecular dynamics simulations are used to simulate the thermal properties of
a model fluid containing nanoparticles (nanofluid). By modelling transient
absorption experiments, we show that they provide a reliable determination of
interfacial resistance between the particle and the fluid. The flexibility of
molecular s... | 0603704v1 |
2003-06-16 | Energy levels and lifetimes of Nd IV, Pm IV, Sm IV, and Eu IV | To address the shortage of experimental data for electron spectra of
triply-ionized rare earth elements we have calculated energy levels and
lifetimes of 4f{n+1} and 4f{n}5d configurations of Nd IV (n=2), Pm IV (n=3), Sm
IV (n=4), and Eu IV (n=5) using Hartree-Fock and configuration interaction
methods. To control the ... | 0306141v1 |
2002-06-17 | Energy levels and lifetimes of Gd IV and enhancement of the electron dipole moment | We have calculated energy levels and lifetimes of 4f7 and 4f6 5d
configurations of Gd IV using Hartree-Fock and configuration interaction
methods. This allows us to reduce significantly the uncertainty of the
theoretical determination of the electron electric dipole moment (EDM)
enhancement factor in this ion and, corr... | 0206047v1 |
1995-11-28 | A Supersymmetric Treatment of a Particle Subjected to a Ring-shaped Potential | The ring-shaped Hartmann potential $V = \eta \sigma^{2} \epsilon_{0} \left(
\frac{2 a_{0}}{r} - \frac{\eta a_{0}^{2}}{r^{2} sin^{2} \theta} \right)$ was
introduced in quantum chemistry to describe ring-shaped molecules like benzene.
In this article, fundamental concepts of supersymmetric quantum mechanics
(SUSYQM) are ... | 9511040v1 |
2003-05-12 | Comment on Repulsive Casimir Forces | A recent theoretical calculation shows that the Casimir force between two
parallel plates can be repulsive for plates with nontrivial magnetic properties
(O. Kenneth et al., Phys. Rev. Lett. 89, 033001 (2002)). According to the
authors, the effect may be observed with known materials, such as ferrites and
garnets, and ... | 0305065v1 |
2004-10-31 | A physical basis for the phase in Feynman path integration | In the path integral formulation of quantum mechanics, the phase factor
Exp[iS(x[t])] is associated with every path x[t]. Summing this factor over all
paths yields Feynman's propagator as a sum-over-paths. In the original
formulation, the complex phase was a mathematical device invoked to extract
wave behaviour in a pa... | 0411005v1 |
2008-04-10 | Density Matrix Renormalization Group Lagrangians | We introduce a Lagrangian formulation of the Density Matrix Renormalization
Group (DMRG). We present Lagrangians which when minimised yield the optimal
DMRG wavefunction in a variational sense, both within the general matrix
product ansatz, as well as within the canonical form of the matrix product that
is constructed ... | 0804.1755v1 |
2008-10-27 | Macroscopic signature of protected spins in a dense frustrated magnet | The inability of systems of interacting objects to satisfy all constraints
simultaneously leads to frustration. A particularly important consequence of
frustration is the ability to access certain protected parts of a system
without disturbing the others. For magnets such "protectorates" have been
inferred from theory ... | 0810.4744v1 |
2009-01-20 | Analytic response theory for the density matrix renormalization group | We propose an analytic response theory for the density matrix renormalization
group whereby response properties correspond to analytic derivatives of density
matrix renormalization group observables with respect to the applied
perturbations. Both static and frequency-dependent response theories are
formulated and imple... | 0901.3166v1 |
2009-01-22 | Perfect Reflection of Chiral Fermions in Gated Graphene Nanoribbons | We describe the results of a theoretical study of transport through gated
metallic graphene nanoribbons using a non-equilibrium Green function method.
Although analogies with quantum field theory predict perfect transmission of
chiral fermions through gated regions in one dimension, we find \emph{perfect
reflection} of... | 0901.3407v1 |
2010-12-15 | Giant transversal particle diffusion in a longitudinal magnetic ratchet | We study the transversal motion of paramagnetic particles on a uniaxial
garnet film, exhibiting a longitudinal ratchet effect in the presence of an
oscillating magnetic field. Without the field, the thermal diffusion
coefficient obtained by video microscopy is $D_{0}\approx 3\times 10^{-4}$ $\mu
m^2/s$. With the field,... | 1012.3343v1 |
2011-03-10 | Analytic Time Evolution, Random Phase Approximation, and Green Functions for Matrix Product States | Drawing on similarities in Hartree-Fock theory and the theory of matrix
product states (MPS), we explore extensions to time evolution, response theory,
and Green functions. We derive analytic equations of motion for MPS from the
least action principle, which describe optimal evolution in the small time-step
limit. We f... | 1103.2155v1 |
2012-03-24 | 4f and 5d levels of Ce3+ in D2 eightfold oxygen coordination | The effects on the 4f and 5d levels of Ce3+ of its first coordination shell
geometry in Ce-doped oxides with a D2 8-fold site, like garnets, are studied
with embedded cluster, wave function based ab initio methods. The only
deformations of a CeO8 cube that are found to shift the lowest 4f-5d transition
to the red are t... | 1203.5391v1 |
2012-10-19 | Magnetization, Magnetic Susceptibility and ESR in Tb3Ga5O12 | We report on the measurement of the magnetic susceptibility and of ESR
transitions in the garnet substance Tb$_3$Ga$_5$O$_{12}$ (TGG). The results are
compared with a calculation in the framework of crystal field theory for the
orthorhombic surroundings of the six inequivalent Tb ions of TGG. We also
present a calculat... | 1210.5350v1 |
2012-11-06 | Deep trapping states in Cerium doped (Lu,Y,Gd)3(Ga,Al)5O12 single crystal scintillators | We study deep trapping states in Ce3+-doped garnet crystals with the
composition (Lu,Y,Gd)3(Ga,Al)5O12, recently shown as having remarkably high
light yield. We use thermally stimulated luminescence (TSL) technique above
room temperature and determine the composition Gd3Ga3Al2O12 as the host showing
the lowest concentr... | 1211.1256v1 |
2014-02-14 | Nonlinearity management of photonic composites and observation of spatial-modulation instability due to quintic nonlinearity | We present a procedure for nonlinearity management of metal-dielectric
composites. Varying the volume fraction occupied by silver nanoparticles
suspended in acetone we could cancel the refractive index related to the
third-order susceptibility, $\chi_{eff}^{(3)}$, and the nonlinear refraction
behavior was due to the fi... | 1402.3345v1 |
2014-02-23 | The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model | We obtain the phase-diagram of the half-filled honeycomb Hubbard model with
density matrix embedding theory, to address recent controversy at intermediate
couplings. We use clusters from 2-12 sites and lattices at the thermodynamic
limit. We identify a paramagnetic insulating state, with possible hexagonal
cluster orde... | 1402.5622v1 |
2014-07-03 | Origin of the Phonon Hall Effect in Rare-Earth Garnets | The phonon Hall effect has been observed in the paramagnetic insulator,
Tb3Gd5O12. A magnetic field applied perpendicularly to a heat current induces a
temperature gradient that is perpendicular to both the field and the current.
We show that this effect is due to resonant skew scattering of phonons from the
crystal fi... | 1407.0802v2 |
2015-02-16 | Correct quantum chemistry in a minimal basis from effective Hamiltonians | We describe how to create ab-initio effective Hamiltonians that qualitatively
describe correct chemistry even when used with a minimal basis. The
Hamiltonians are obtained by folding correlation down from a large parent basis
into a small, or minimal, target basis, using the machinery of canonical
transformations. We d... | 1502.04698v1 |
2015-02-26 | Excited state geometry optimization with the density matrix renormalization group as applied to polyenes | We describe and extend the formalism of state-specific analytic density
matrix renormalization group (DMRG) energy gradients, first used by Liu et al
(J. Chem. Theor.Comput. 9, 4462 (2013)). We introduce a DMRG wavefunction
maximum overlap following technique to facilitate state-specific DMRG excited
state optimization... | 1502.07731v2 |
2015-12-31 | A time-dependent formulation of multi-reference perturbation theory | We discuss the time-dependent formulation of perturbation theory in the
context of the interacting zeroth-order Hamiltonians that appear in
multi-reference situations. As an example, we present a time-dependent
formulation and implementation of second-order n-electron valence perturbation
theory. The resulting t-NEVPT2... | 1512.09213v2 |
2016-02-12 | Density matrix embedding theory for interacting electron-phonon systems | We describe the extension of the density matrix embedding theory (DMET)
framework to coupled interacting fermion-boson systems. This provides a
frequency-independent, entanglement embedding formalism to treat bulk
fermion-boson problems. We illustrate the concepts within the context of the
one-dimensional Hubbard-Holst... | 1602.04195v1 |
2016-05-16 | The degree of commutativity and lamplighter groups | The degree of commutativity of a group $G$ measures the probability of
choosing two elements in $G$ which commute. There are many results studying
this for finite groups. In [AMV17], this was generalised to infinite groups. In
this note, we compute the degree of commutativity for wreath products of the
form $\mathbb{Z}... | 1605.04829v2 |
2016-06-03 | Difference of Convex Functions Programming Applied to Control with Expert Data | This paper reports applications of Difference of Convex functions (DC)
programming to Learning from Demonstrations (LfD) and Reinforcement Learning
(RL) with expert data. This is made possible because the norm of the Optimal
Bellman Residual (OBR), which is at the heart of many RL and LfD algorithms, is
DC. Improvement... | 1606.01128v2 |
2017-01-17 | Gaussian-based coupled-cluster theory for the ground state and band structure of solids | We present the results of Gaussian-based ground-state and excited-state
equation-of-motion coupled-cluster theory with single and double excitations
for three-dimensional solids. We focus on diamond and silicon, which are
paradigmatic covalent semiconductors. In addition to ground-state properties
(the lattice constant... | 1701.04832v1 |
2017-09-07 | The conjugacy ratio of groups | In this paper we introduce and study the conjugacy ratio of a finitely
generated group, which is the limit at infinity of the quotient of the
conjugacy and standard growth functions. We conjecture that the conjugacy ratio
is $0$ for all groups except the virtually abelian ones, and confirm this
conjecture for certain r... | 1709.02152v1 |
2017-10-03 | Lowering of the complexity of quantum chemistry methods by choice of representation | The complexity of the standard hierarchy of quantum chemistry methods is not
invariant to the choice of representation. This work explores how the scaling
of common quantum chemistry methods can be reduced using real-space,
momentum-space, and time-dependent intermediate representations without
introducing approximatio... | 1710.01004v1 |
2017-11-20 | Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group | We present a state interaction spin-orbit coupling method to calculate
electron paramagnetic resonance (EPR) $g$-tensors from density matrix
renormalization group wavefunctions. We apply the technique to compute
$g$-tensors for the \ce{TiF3} and \ce{CuCl4^2-} complexes, a [2Fe-2S] model of
the active center of ferredox... | 1711.07195v3 |
2018-03-27 | The fate of atomic spin in atomic scattering off surfaces | We explore model electron dynamics of an atom scattering off a surface within
the time-dependent complete active space self consistent field (TD-CASSCF)
approximation. We focus especially on the scattering of a hydrogen atom and its
resulting spin-dynamics starting from an initially spin-polarized state. Our
results re... | 1803.09895v1 |
2018-10-08 | Comment on "Numerical Evidence Falsifying Finite-Temperature Many-Body Perturbation Theory" | In this comment we address the preprint of Jha and Hirata (arXiv:1809.10316
[physics.chem-ph]) which claims "Numerical Evidence Falsifying
Finite-Temperature Many-Body Perturbation Theory." We agree that finite
difference differentiation of the exact grand potential is the correct way to
verify the terms in the perturb... | 1810.03653v2 |
2019-04-24 | Layered optomagnonic structures: Time Floquet scattering-matrix approach | A fully dynamic theoretical approach to layered optomagnonic structures,
based on a time Floquet scattering-matrix method, is developed. Its
applicability is demonstrated on a simple design of a dual photonic-magnonic
cavity, formed by sandwiching a magnetic garnet thin film between two
dielectric Bragg mirrors, subjec... | 1904.10714v1 |
2019-05-02 | Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model | Density matrix embedding theory (DMET) is a quantum embedding theory for
strongly correlated systems. From a computational perspective, one bottleneck
in DMET is the optimization of the correlation potential to achieve
self-consistency, especially for heterogeneous systems of large size. We
propose a new method, called... | 1905.00886v2 |
2019-07-26 | Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems | We leverage the Keldysh formalism to extend our implementation of finite
temperature coupled cluster theory [\textit{J. Chem. Theory Comput.} 2018,
\textit{14}, 5690-5700] to thermal systems that have been driven out of
equilibrium. The resulting Keldysh coupled cluster theory is discussed in
detail. We describe the im... | 1907.11695v1 |
2020-01-09 | Theoretical Prediction of Magnetic Exchange Coupling Constants from Broken-Symmetry Coupled Cluster Calculations | Exchange coupling constants ($J$) are fundamental to the understanding of
spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS)
approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC)
methods to obtain exchange couplings. $J$ values calculated from CC in this
fashion conv... | 2001.03226v1 |
2020-03-06 | Dynamical Phase Transitions in a 2D Classical Nonequilibrium Model via 2D Tensor Networks | We demonstrate the power of 2D tensor networks for obtaining large deviation
functions of dynamical observables in a classical nonequilibrium setting. Using
these methods, we analyze the previously unstudied dynamical phase behavior of
the fully 2D asymmetric simple exclusion process with biases in both the x and
y dir... | 2003.03050v2 |
2022-07-28 | Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond | We introduce an extension to the PySCF package which makes it automatically
differentiable. The implementation strategy is discussed, and example
applications are presented to demonstrate the automatic differentiation
framework for quantum chemistry methodology development. These include orbital
optimization, propertie... | 2207.13836v2 |
2022-11-07 | Multi-site Reaction Dynamics Through Multi-fragment Density Matrix Embedding | The practical description of disordered chemical reactions, where reactions
involve multiple species at multiple sites, is presently challenge using
correlated electronic structure methods. Here we describe the gradient theory
of multi-fragment density matrix embedding theory, which potentially provides a
minimal compu... | 2211.03728v1 |
2023-06-28 | Fast classical simulation of evidence for the utility of quantum computing before fault tolerance | We show that a classical algorithm based on sparse Pauli dynamics can
efficiently simulate quantum circuits studied in a recent experiment on 127
qubits of IBM's Eagle processor [Nature 618, 500 (2023)]. Our classical
simulations on a single core of a laptop are orders of magnitude faster than
the reported walltime of ... | 2306.16372v1 |
2023-08-24 | Non-reciprocal coherent all-optical switching between magnetic multi-states | We present experimental and computational findings of the laser-induced
non-reciprocal motion of magnetization during ultrafast photo-magnetic
switching in garnets. We found distinct coherent magnetization precession
trajectories and switching times between four magnetization states, depending
on both directions of the... | 2308.12771v1 |
2016-10-04 | Planck's Dusty GEMS. II. Extended [CII] emission and absorption in the Garnet at z=3.4 seen with ALMA | We present spatially resolved ALMA [CII] observations of the bright (flux
density S=400 mJy at 350 microns), gravitationally lensed, starburst galaxy
PLCK G045.1+61.1 at z=3.427, the "Garnet". This source is part of our set of
"Planck's Dusty GEMS", discovered with the Planck's all-sky survey. Two
emission-line clouds ... | 1610.01169v1 |
2017-03-09 | Magnon mode selective spin transport in compensated ferrimagnets | We investigate the generation of magnonic thermal spin currents and their
mode selective spin transport across interfaces in insulating, compensated
ferrimagnet/normal metal bilayer systems. The spin Seebeck effect signal
exhibits a non-monotonic temperature dependence with two sign changes of the
detected voltage sign... | 1703.03218v2 |
2017-10-13 | Relieving the frustration through Mn$^{3+}$ substitution in Holmium Gallium Garnet | We present a study on the impact of Mn$^{3+}$ substitution in the
geometrically frustrated Ising garnet Ho$_3$Ga$_5$O$_{12}$ using bulk magnetic
measurements and low temperature powder neutron diffraction. We find that the
transition temperature, $T_N$ = 5.8 K, for Ho$_3$MnGa$_4$O$_{12}$ is raised by
almost 20 when com... | 1710.05083v1 |
2018-11-27 | GarNet: A Two-Stream Network for Fast and Accurate 3D Cloth Draping | While Physics-Based Simulation (PBS) can accurately drape a 3D garment on a
3D body, it remains too costly for real-time applications, such as virtual
try-on. By contrast, inference in a deep network, requiring a single forward
pass, is much faster. Taking advantage of this, we propose a novel architecture
to fit a 3D ... | 1811.10983v3 |
2021-03-17 | Ionic conductivity optimization of composite polymer electrolytes through filler particle chemical modification | The addition of filler particles to polymer electrolytes is known to
increment their ionic conductivity (IC). A detailed understanding of how the
interactions between the constituent materials are responsible for the
enhancement, remains to be developed. A significant contribution is ascribed to
an increment of the pol... | 2103.09887v1 |
2021-04-30 | A numerical exploration of signal detector arrangement in a spin-wave reservoir computing device | This paper studies numerically how the signal detector arrangement influences
the performance of reservoir computing using spin waves excited in a
ferrimagnetic garnet film. This investigation is essentially important since
the input information is not only conveyed but also transformed by the spin
waves into high-dime... | 2104.14915v1 |
2021-08-30 | Bright and dark states of two distant macrospins strongly coupled by phonons | We study the collective dynamics of two distant magnets coherently coupled by
acoustic phonons that are transmitted through an intercalated crystal. By
tuning the ferromagnetic resonances of the two magnets to an acoustic resonance
of the crystal, we control a coherent three levels system. We show that the
parity of th... | 2108.13272v2 |
2022-02-06 | Enhancing Perpendicular Magnetic Anisotropy in Garnet Ferrimagnet by Interfacing with Few-Layer WTe2 | Engineering magnetic anisotropy in a ferro- or ferrimagnetic (FM) thin film
is crucial in spintronic device. One way to modify the magnetic anisotropy is
through the surface of the FM thin film. Here, we report the emergence of a
perpendicular magnetic anisotropy (PMA) induced by interfacial interactions in
a heterostr... | 2202.02834v1 |
2022-06-23 | An Investigation into the Kinetics of $Li^+$ Ion Migration in Garnet-Type Solid State Electrolyte: $Li_7La_3Zr_2O_{12}$ | An all solid-state thin film lithium ion battery has been touted the holy
grail for energy storage technology ever since the inception of the first one
in 1986 by Keiichi Kanehori. Solid-state batteries provide the distinct
advantage of outperforming current technology by having a simpler composition,
being easier and ... | 2206.11435v1 |
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