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

Highly Confined Spin-Polarized Two-Dimensional Electron Gas inSrTiO3/SrRuO3Superlattices

(2012) Marcos Verissimo-Alves et al.   PHYSICAL REVIEW LETTERS

Structure and Properties of Functional Oxide Thin Films: Insights From Electronic-Structure Calculations

(2011) James M. Rondinelli et al.   ADVANCED MATERIALS

Structure of Ferroelectric Silver Niobate AgNbO3

(2011) Masatomo Yashima et al.   CHEMISTRY OF MATERIALS

Accurate Band Gaps for Semiconductors from Density Functional Theory

(2011) Hai Xiao et al.   Journal of Physical Chemistry Letters

Spin crossover and iron-rich silicate melt in the Earth’s deep mantle

(2011) Ryuichi Nomura et al.   NATURE

Influence of magnetic ordering on structural instabilities in insulating perovskites

(2011) Pablo Garcia-Fernandez et al.   PHYSICAL REVIEW B

Modeling of the cubic and antiferrodistortive phases of SrTiO3with screened hybrid density functional theory

(2011) Fedwa El-Mellouhi et al.   PHYSICAL REVIEW B

Post density functional theoretical studies of highly polar semiconductive Pb(Ti1−xNix)O3−xsolid solutions: Effects of cation arrangement on band gap

(2011) G. Y. Gou et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

Interplay of Couplings between Antiferrodistortive, Ferroelectric, and Strain Degrees of Freedom in MonodomainPbTiO3/SrTiO3Superlattices

(2011) Pablo Aguado-Puente et al.   PHYSICAL REVIEW LETTERS

Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling

(2011) Nicole A. Benedek et al.   PHYSICAL REVIEW LETTERS

Interface Physics in Complex Oxide Heterostructures

(2011) Pavlo Zubko et al.   Annual Review of Condensed Matter Physics

Key Role of Covalent Bonding in Octahedral Tilting in Perovskites

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

Reverse Monte Carlo refinements of local displacive order in perovskites: AgNbO3case study

(2010) Victor Krayzman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A strong ferroelectric ferromagnet created by means of spin–lattice coupling

(2010) June Hyuk Lee et al.   NATURE

Epitaxial-Strain-Induced Multiferroicity inSrMnO3from First Principles

(2010) Jun Hee Lee et al.   PHYSICAL REVIEW LETTERS

Structure of in the range K from neutron time-of-flight total scattering

(2008) E.S. Božin et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Improper ferroelectricity in perovskite oxide artificial superlattices

(2008) Eric Bousquet et al.   NATURE

Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition

(2008) James M. Rondinelli et al.   PHYSICAL REVIEW B

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

(2008) D. I. Bilc 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