Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Origin of band gaps in 3d perovskite oxides

(2019) Julien Varignon et al.   Nature Communications

Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin Films

(2019) Jinlian Lu et al.   PHYSICAL REVIEW LETTERS

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

(2019) Peitao Liu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2

(2019) S. L. Dudarev et al.   Physical Review Materials

Pressure-induced enhancement of non-polar to polar transition temperature in metallic LiOsO3

(2018) Esteban I. Paredes Aulestia et al.   APPLIED PHYSICS LETTERS

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory

(2018) S. Sharma et al.   Journal of Chemical Theory and Computation

Evolution of the Magnetic Excitations in NaOsO3 through its Metal-Insulator Transition

(2018) J. G. Vale et al.   PHYSICAL REVIEW LETTERS

Converged GW quasiparticle energies for transition metal oxide perovskites

(2018) Zeynep Ergönenc et al.   PHYSICAL REVIEW MATERIALS

Possible Origin of the Absence of Magnetic Order in LiOsO3 : Spin-Orbit Coupling Controlled Ground State

(2018) Yu Zhang et al.   Physica Status Solidi-Rapid Research Letters

Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates

(2018) Peitao Liu et al.   PHYSICAL REVIEW MATERIALS

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

(2018) Yuhao Fu et al.   PHYSICAL REVIEW LETTERS

Coulomb correlations in 4d and 5d oxides from first principles—or how spin–orbit materials choose their effective orbital degeneracies

(2017) C Martins et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Short review of high-pressure crystal growth and magnetic and electrical properties of solid-state osmium oxides

(2016) Kazunari Yamaura   JOURNAL OF SOLID STATE CHEMISTRY

Metallic ferroelectricity induced by anisotropic unscreened Coulomb interaction inLiOsO3

(2015) H. M. Liu et al.   PHYSICAL REVIEW B

Anisotropic magnetic couplings and structure-driven canted to collinear transitions inSr2IrO4by magnetically constrained noncollinear DFT

(2015) Peitao Liu et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Enhanced spin-phonon-electronic coupling in a 5d oxide

(2015) S. Calder et al.   Nature Communications

First-principles study of octahedral tilting and ferroelectric-like transition in metallicLiOsO3

(2014) Hyunsu Sim et al.   PHYSICAL REVIEW B

Dual nature of the ferroelectric and metallic state inLiOsO3

(2014) Gianluca Giovannetti et al.   PHYSICAL REVIEW B

Origin of polar distortion inLiNbO3-type “ferroelectric” metals: Role ofA-site instability and short-range interactions

(2014) H. J. Xiang   PHYSICAL REVIEW B

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Why Are There So Few Perovskite Ferroelectrics?

(2013) Nicole A. Benedek et al.   Journal of Physical Chemistry C

A ferroelectric-like structural transition in a metal

(2013) Youguo Shi et al.   NATURE MATERIALS

Structural and correlation effects in the itinerant insulating antiferromagnetic perovskite NaOsO3

(2013) Myung-Chul Jung et al.   PHYSICAL REVIEW B

Infrared evidence of a Slater metal-insulator transition in NaOsO3

(2013) I. Lo Vecchio et al.   Scientific Reports

Screened hybrid functional applied to 3d0→3d8transition-metal perovskites LaMO3(M = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

(2012) Jiangang He et al.   PHYSICAL REVIEW B

HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation

(2012) Loïg Vaugier et al.   PHYSICAL REVIEW B

Electronic structure and magnetic properties of NaOsO3

(2012) Yongping Du et al.   PHYSICAL REVIEW B

Accounting for spin fluctuations beyond local spin density approximation in the density functional theory

(2012) L. Ortenzi et al.   PHYSICAL REVIEW B

Magnetically Driven Metal-Insulator Transition inNaOsO3

(2012) S. Calder et al.   PHYSICAL REVIEW LETTERS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Correlated Quantum Phenomena in the Strong Spin-Orbit Regime

(2011) William Witczak-Krempa et al.   Annual Review of Condensed Matter Physics

Effective Band Structure of Random Alloys

(2010) Voicu Popescu et al.   PHYSICAL REVIEW LETTERS

AMPLIMODES: symmetry-mode analysis on the Bilbao Crystallographic Server

(2009) Danel Orobengoa et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Continuous metal-insulator transition of the antiferromagnetic perovskiteNaOsO3

(2009) Y. G. Shi et al.   PHYSICAL REVIEW B

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models

(2009) G. Jackeli et al.   PHYSICAL REVIEW LETTERS

Quasiparticle evolution and pseudogap formation inV2O3: An infrared spectroscopy study

(2008) L. Baldassarre et al.   PHYSICAL REVIEW B

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

NovelJeff=1/2Mott State Induced by Relativistic Spin-Orbit Coupling inSr2IrO4

(2008) B. J. Kim et al.   PHYSICAL REVIEW LETTERS