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Global space-group optimization problem: Finding the stablest crystal structure without constraints
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The Inorganic Crystal Structure Database (ICSD)—Present and Future
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Formation of negative- centers in ionic crystals
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The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu2ZnSnS4
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CsTe 2 O 6– x : Novel Mixed-Valence Tellurium Oxides with Framework-Deficient Pyrochlore-Related Structure
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Direct Observation of Charge Order in an Epitaxial Film
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Electronic structure of high- superconductors from soft-x-ray absorption
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Charge Disproportionation without Charge Transfer in the Rare-Earth-Element Nickelates as a Possible Mechanism for the Metal-Insulator Transition
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Bismuthates: BaBiO3 and related superconducting phases
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Oxidation Potential-Free Energy Diagrams
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June 1951 |
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
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Rational material design of mixed-valent high-T c superconductors
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Site-Selective Mott Transition in Rare-Earth-Element Nickelates
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Charge disproportionation in CaFeO3 studied with the Mössbauer effect
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Relativistic effects in structural chemistry
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Ground-state structures and the random-state energy of the Madelung lattice
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Substitutional 3d impurities in silicon: A self-regulating system
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Metal−Insulator Transitions, Structural and Microstructural Evolution of RNiO 3 (R = Sm, Eu, Gd, Dy, Ho, Y) Perovskites: Evidence for Room-Temperature Charge Disproportionation in Monoclinic HoNiO 3 and YNiO 3
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The hole concentration on oxygen sites in the highT c superconductor Y1?Ba2?Cu3?O7?x
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Calculating properties with the coherent-potential approximation
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Solution of Schrödinger’s equation for large systems
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Electronic structure of negative charge transfer across the metal-insulator transition
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Spin-assisted covalent bond mechanism in “charge-ordering” perovskite oxides
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A-Site and B-Site Charge Orderings in an s–d Level Controlled Perovskite Oxide PbCoO 3
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Structurally triggered metal-insulator transition in rare-earth nickelates
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Structures and phase transitions in the ordered double perovskites Ba 2 Bi III Bi V O 6 and Ba 2 Bi III Sb V O 6
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Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates
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Oxygen holes and hybridization in the bismuthates
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Preface: Forum on Redox-Active Ligands
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October 2011 |
Orbital-Occupancy versus Charge Ordering and the Strength of Electron Correlations in Electron-Doped
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July 2007 |
Interplay of octahedral rotations and breathing distortions in charge-ordering perovskite oxides
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Polaronic Hole Trapping in Doped
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Synthesis and Properties of Charge-Ordered Thallium Halide Perovskites, CsTl + 0.5 Tl 3+ 0.5 X 3 (X = F or Cl): Theoretical Precursors for Superconductivity?
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Variable Temperature Powder Neutron Diffraction Study of SmNiO 3 through Its M−I Transition Using a Combination of Samarium and Nickel Isotopic Substitution
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October 2002 |