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November 2012 |
study of Ru-based perovskite and
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January 2011 |
Preparation and structure of the compounds SrVO3 and Sr2VO4
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May 1990 |
Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites
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October 2012 |
Broken Local Symmetry in Paraelectric Proved by Second Harmonic Generation
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June 2012 |
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting
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May 2014 |
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures
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July 2020 |
Extracting versus effective band structure from supercell calculations on alloys and impurities
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February 2012 |
An experimentalist's guide to the matrix element in angle resolved photoemission
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January 2017 |
Sr 2 RuO 4 : an electronic analogue of 3 He?
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November 1995 |
False metals, real insulators, and degenerate gapped metals
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December 2020 |
Bond disproportionation, charge self-regulation, and ligand holes in and in -electron perovskites by density functional theory
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August 2018 |
Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3
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September 2016 |
Electronic Structure of the Perovskite Oxides:
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February 1996 |
Doping- and pressure-induced change of electrical and magnetic properties in the Mott-Hubbard insulator
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October 1993 |
Experimental energy band dispersions and lifetimes for valence and conduction bands of copper using angle-resolved photoemission
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May 1979 |
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides
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December 2010 |
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
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October 2016 |
Understanding band gaps of solids in generalized Kohn–Sham theory
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March 2017 |
Competing Structural Instabilities in Cubic Perovskites
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March 1995 |
Correlated electronic states of SrVO 3 revealed by angle-resolved photoemission spectroscopy
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April 2016 |
Computation of correlation-induced atomic displacements and structural transformations in paramagnetic and
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February 2010 |
Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics
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August 2017 |
Structure and correlation effects in semiconducting
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June 2010 |
Hybridization effects and bond disproportionation in the bismuth perovskites
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March 2015 |
Accessible switching of electronic defect type in via biaxial strain
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May 2018 |
Localized and Delocalized 1 s Hole States of the O 2 + Molecular Ion
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January 1972 |
Quantifying electronic correlation strength in a complex oxide: A combined DMFT and ARPES study of
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December 2015 |
Evolution of the Jahn−Teller Distortion of MnO 6 Octahedra in RMnO 3 Perovskites (R = Pr, Nd, Dy, Tb, Ho, Er, Y): A Neutron Diffraction Study
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March 2000 |
Interconversion of intrinsic defects in
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June 2018 |
Alkaline-earth vanadium (IV) oxides having the AVO3 composition
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May 1971 |
Room-temperature ferroelectricity in strained SrTiO3
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August 2004 |
Orbital Fluctuations in the Different Phases of and
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September 2007 |
Lattice dynamics investigation of different transition behaviors of cubic BaTiO 3 and SrTiO 3 by first-principles calculations
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April 2008 |
Digging for topological property in disordered alloys: the emergence of Weyl semimetal phase and sequential band inversions in PbSe–SnSe alloys
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January 2019 |
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
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January 2021 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study
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September 2018 |
Electronic and magnetic state of epitaxially strained on : Effect of local correlation and nonlocal exchange
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September 2019 |
Bandwidth control in a perovskite-type -correlated metal I. Evolution of the electronic properties and effective mass
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August 1998 |
DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells : DFT and
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October 2013 |
Direct Observation of the Mass Renormalization in by Angle Resolved Photoemission Spectroscopy
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September 2005 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
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September 2011 |
Quasiparticle Mass Enhancement and Temperature Dependence of the Electronic Structure of Ferromagnetic Thin Films
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February 2013 |
Electronic Properties of Electrical Vortices in Ferroelectric Nanocomposites from Large-Scale Ab Initio Computations
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April 2015 |
Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: From graphene to polycyclic aromatic hydrocarbon molecules
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April 2015 |
Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of
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September 2011 |
Dynamical mean-field approach to materials with strong electronic correlations
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December 2009 |
Refinement of crystal structure parameters using convergent-beam electron diffraction: the low-temperature phase of SrTiO 3
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January 1995 |
Discovery of a second family of bismuth-oxide-based superconductors
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November 1997 |
Direct Determination of Lifetime and Energy Dispersion for the Empty Conduction Band of Copper
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September 1978 |
spectral functions and effective electron mass enhancement in the superconductor LaFePO
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May 2010 |
Role of the orbital degree of freedom in iron-based superconductors
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October 2017 |
Importance of anisotropic Coulomb interaction in
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August 2015 |
Direct Observation of the Formation of Polar Nanoregions in Using Neutron Pair Distribution Function Analysis
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April 2005 |
Steric engineering of metal-halide perovskites with tunable optical band gaps
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December 2014 |
“Majority Representation” of Alloy Electronic States
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May 1998 |
Theoretical approaches to x-ray absorption fine structure
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July 2000 |
Phonon interactions and the dynamic central peak in SrTiO3 near the structural phase transition
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August 1977 |
Anomalous temperature evolution of the electronic structure of FeSe
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September 2017 |
Metastable ferroelectricity in optically strained SrTiO 3
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June 2019 |
Photoemission study of the metallic state of lightly electron-doped SrTiO3
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August 2002 |
Asymmetry in band widening and quasiparticle lifetimes in : Competition between screened exchange and local correlations from combined and dynamical mean-field theory
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October 2014 |
Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites
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March 2017 |
Polymorphous nature of cubic halide perovskites
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April 2020 |
Mott Transition and Suppression of Orbital Fluctuations in Orthorhombic Perovskites
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April 2004 |
Determination of the Local Lattice Distortions in the Cu Plane of L S Cu
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April 1996 |
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
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May 1976 |
Electronic shell effects in triaxially deformed metal clusters: A systematic interpretation of experimental observations
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January 1995 |
Unraveling the Ground-State Structure of BaZrO 3 by Neutron Scattering Experiments and First-Principles Calculations
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March 2020 |
Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO 3 and SrTiO 3
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December 2014 |
Molecular orbital theory for transition metal complexes
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January 1964 |
Atomic-Scale Structure of Random Solid Solutions: Extended X-Ray-Absorption Fine-Structure Study of
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November 1982 |
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric
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September 2006 |
Doping-induced changes in the electronic structure of : Limitation of the one-electron rigid-band model and the Hubbard model
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October 1992 |
Orbital Correlations in the Pseudocubic and Rhombohedral Phases of
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May 2005 |
First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3
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November 2007 |
Density‐functional theory with self‐interaction correction: Application to the lithium molecule a)
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March 1985 |
Electronic and optical properties of BaTiO 3 across tetragonal to cubic phase transition: An experimental and theoretical investigation
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August 2017 |
Electron-Phonon Interaction and Charge Carrier Mass Enhancement in
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June 2008 |
Mass renormalization in the bandwidth-controlled Mott-Hubbard systems and studied by angle-resolved photoemission spectroscopy
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August 2010 |
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking
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December 2020 |
Antiferromagnetic ground state of : A parameter-free ab initio description
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September 2018 |
Realization of predicted exotic materials: The burden of proof
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January 2020 |
Effects of atomic short-range order on the electronic and optical properties of GaAsN, GaInN, and GaInAs alloys
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February 1998 |
Enhanced electric conductivity at ferroelectric vortex cores in BiFeO3
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November 2011 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
Transport Properties of Metallic Ruthenates: A Investigation
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June 2016 |
Two-dimensional electron gas with universal subbands at the surface of SrTiO3
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January 2011 |
Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition
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August 2019 |
Time-Dependent Magnons from First Principles
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January 2020 |
Improper ferroelectricity in perovskite oxide artificial superlattices
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April 2008 |
Raman Spectrum of Long-Wavelength Phonons in Tetragonal Barium Titanate
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April 1968 |
Equation of state of paramagnetic CrN from ab initio molecular dynamics
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April 2012 |
Perovskite Carrier Transport: Disentangling the Impacts of Effective Mass and Scattering Time Through Microscopic Optical Detection
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May 2018 |
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
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January 2018 |
Momentum-resolved spectral functions of calculated by
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April 2006 |
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in Perovskite from First Principles
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November 2018 |
Temperature dependence of the Raman cross section and light absorption in cubic BaTiO3
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May 1973 |
Origin of the crossover from polarons to Fermi liquids in transition metal oxides
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June 2017 |
Vacancies and small polarons in
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August 2014 |
Many-Body Effects in Iron Pnictides and Chalcogenides: Nonlocal Versus Dynamic Origin of Effective Masses
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December 2012 |
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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April 2008 |
Coexistence of trapped and free excess electrons in
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February 2015 |
Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality
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January 2017 |
Effective Band Structure of Random Alloys
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June 2010 |
The classification of tilted octahedra in perovskites
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November 1972 |
Short-range-order types in binary alloys: a reflection of coherent phase stability
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March 2000 |
Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO
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November 2013 |
Theoretical Investigation of the Electronic Energy Band Structure of Solids
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January 1958 |
Coherent and incoherent band dispersions in
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December 2009 |
Special quasirandom structures
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July 1990 |
Transient Electronic Structure and Melting of a Charge Density Wave in TbTe3
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September 2008 |
Coherence-Incoherence Crossover and the Mass-Renormalization Puzzles in
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March 2011 |
Raman spectrum of BaTiO3
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May 1967 |
Self-interaction correction to density-functional approximations for many-electron systems
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May 1981 |
Band structure and Fermi surface of thin films studied by in situ angle-resolved photoemission spectroscopy
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May 2006 |
The chemical bond and atomic displacements in SrTiO3 from X-ray diffraction analysis
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December 1995 |
Electronic structure of SrVO within +DMFT
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December 2013 |
Structurally triggered metal-insulator transition in rare-earth nickelates
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November 2017 |
Origin of Jahn-Teller Distortion and Orbital Order in
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February 2010 |
Jahn-Teller Phenomena in Solids
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August 1998 |
Interplay of octahedral rotations and breathing distortions in charge-ordering perovskite oxides
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August 2013 |
Alloy theory with atomic resolution for Rashba or topological systems
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April 2019 |
Mott gapping in perovskites without Mott-Hubbard interelectronic repulsion energy U
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July 2019 |
Origin of band gaps in 3d perovskite oxides
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April 2019 |
Transport properties, thermodynamic properties, and electronic structure of
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February 1996 |