Covalent dependence of octahedral rotations in orthorhombic perovskite oxides

Design and Preparation of Materials for Advanced Electrochemical Storage

(2013) Brent C. Melot et al.   ACCOUNTS OF CHEMICAL RESEARCH

Pseudo-Jahn–Teller Effect—A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids

(2013) Isaac B. Bersuker   CHEMICAL REVIEWS

Crystal-Chemical Guide for Understanding Redox Energy Variations of M2+/3+ Couples in Polyanion Cathodes for Lithium-Ion Batteries

(2013) Arturo Gutierrez et al.   CHEMISTRY OF MATERIALS

Perspective on Engineering Transition-Metal Oxides

(2013) John B. Goodenough   CHEMISTRY OF MATERIALS

Octahedral engineering of orbital polarizations in charge transfer oxides

(2013) Antonio Cammarata et al.   PHYSICAL REVIEW B

Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3from first principles

(2013) Turan Birol et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures

(2012) Antonio Cammarata et al.   Chemistry-An Asian Journal

Y:BaZrO3 Perovskite Compounds II: Designing Protonic Conduction by using MD Models

(2012) Antonio Cammarata et al.   Chemistry-An Asian Journal

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery

(2012) James M. Rondinelli et al.   MRS BULLETIN

Hybrid paramagnon phonon modes at elevated temperatures in EuTiO3

(2012) A Bussmann-Holder et al.   NEW JOURNAL OF PHYSICS

Local structure of ReO3at ambient pressure from neutron total-scattering study

(2012) E. S. Božin et al.   PHYSICAL REVIEW B

Covalency, double-counting, and the metal-insulator phase diagram in transition metal oxides

(2012) Xin Wang et al.   PHYSICAL REVIEW B

Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites

(2012) P. García-Fernández et al.   PHYSICAL REVIEW B

Spin-assisted covalent bond mechanism in “charge-ordering” perovskite oxides

(2012) Antonio Cammarata et al.   PHYSICAL REVIEW B

Spin-phonon coupling effects in transition-metal perovskites: A DFT + Uand hybrid-functional study

(2012) Jiawang Hong et al.   PHYSICAL REVIEW B

Formal Valence,3d-Electron Occupation, and Charge-Order Transitions

(2012) Yundi Quan et al.   PHYSICAL REVIEW LETTERS

Site-Selective Mott Transition in Rare-Earth-Element Nickelates

(2012) Hyowon Park et al.   PHYSICAL REVIEW LETTERS

Mechanism for suppression of ferroelectricity in Cd1−xCaxTiO3

(2011) Hiroki Taniguchi et al.   PHYSICAL REVIEW B

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

(2011) J. Suntivich et al.   SCIENCE

Key Role of Covalent Bonding in Octahedral Tilting in Perovskites

(2010) P. Garcia-Fernandez et al.   Journal of Physical Chemistry Letters

Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskitesLa2−xSrxCoIrO6(0≤x≤2)

(2010) N. Narayanan et al.   PHYSICAL REVIEW B

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural phase transition and octahedral tilting in the calcium titanate perovskite CaTiO3

(2009) Masatomo Yashima et al.   SOLID STATE IONICS

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

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

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