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

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

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

Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework

(2011) Alessandro Stroppa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Coupling of three lattice instabilities

(2011) Philippe Ghosez et al.   NATURE MATERIALS

Mechanism of ferroelectric instabilities in non-d0perovskites: LaCrO3versus CaMnO3

(2011) Claude Ederer et al.   PHYSICAL REVIEW B

Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3using GGA and hybrid DFT

(2011) Jeremy P. Allen et al.   PHYSICAL REVIEW B

Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advancedab initiomethods

(2011) T. Archer et al.   PHYSICAL REVIEW B

Mechanism of ferroelectricity ind3perovskites: A model study

(2011) Paolo Barone et al.   PHYSICAL REVIEW B

Lattice normal modes and electronic properties of the correlated metal LaNiO3

(2011) Gaoyang Gou et al.   PHYSICAL REVIEW B

Ab initiostudy of proper topological ferroelectricity in layered perovskite La2Ti2O7

(2011) Jorge López-Pérez et al.   PHYSICAL REVIEW B

Large spin-phonon coupling and magnetically induced phonon anisotropy in SrMO3perovskites (M=V,Cr,Mn,Fe,Co)

(2011) Jun Hee Lee et al.   PHYSICAL REVIEW B

Theory of spin-phonon coupling in multiferroic manganese perovskitesRMnO3

(2011) Masahito Mochizuki et al.   PHYSICAL REVIEW B

Phonon calculations in cubic and tetragonal phases of SrTiO3: A comparative LCAO and plane-wave study

(2011) Robert A. Evarestov et al.   PHYSICAL REVIEW B

Ferrimagnetism and spontaneous ordering of transition metals in double perovskite La2CrFeO6films

(2011) S. Chakraverty et al.   PHYSICAL REVIEW B

Uncovering the Complex Behavior of Hydrogen inCu2O

(2011) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Displacement-Type Ferroelectricity with Off-Center Magnetic Ions in PerovskiteSr1−xBaxMnO3

(2011) H. Sakai et al.   PHYSICAL REVIEW LETTERS

Coupled Magnetic-Ferroelectric Metal-Insulator Transition in Epitaxially StrainedSrCoO3from First Principles

(2011) Jun Hee Lee et al.   PHYSICAL REVIEW LETTERS

Reliability of Hybrid Functionals in Predicting Band Gaps

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

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

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

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

(2010) June Hyuk Lee et al.   NATURE

Superexchange interaction revisited: the role of theA-site cations inACuO3(A=Se, Te)

(2010) Beom Hyun Kim et al.   NEW JOURNAL OF PHYSICS

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Hybrid functional study of proper and improper multiferroics

(2010) A. Stroppa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural, vibrational, and quasiparticle properties of the Peierls semiconductorBaBiO3: A hybrid functional and self-consistentGW+vertex-correctionsstudy

(2010) C. Franchini et al.   PHYSICAL REVIEW B

Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

(2010) Jeremy P. Allen et al.   PHYSICAL REVIEW B

Epitaxial-Strain-Induced Multiferroicity inSrMnO3from First Principles

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

Ab InitioIndications for Giant Magnetoelectric Effects Driven by Structural Softness

(2010) Jacek C. Wojdeł et al.   PHYSICAL REVIEW LETTERS

(Cu2S2)(Sr3Sc2O5)−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.

(2009) David O. Scanlon et al.   CHEMISTRY OF MATERIALS

Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

(2009) David O. Scanlon et al.   CHEMISTRY OF MATERIALS

Emerging routes to multiferroics

(2009) Ramamoorthy Ramesh   NATURE

Non-d0Mn-driven ferroelectricity in antiferromagneticBaMnO3

(2009) James M. Rondinelli et al.   PHYSICAL REVIEW B

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

(2009) Kerstin Hummer et al.   PHYSICAL REVIEW B

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

(2009) Jan Wróbel et al.   PHYSICAL REVIEW B

Engineering Multiferroism inCaMnO3

(2009) Satadeep Bhattacharjee et al.   PHYSICAL REVIEW LETTERS

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Improper ferroelectricity in perovskite oxide artificial superlattices

(2008) Eric Bousquet et al.   NATURE

Electric-field control of local ferromagnetism using a magnetoelectric multiferroic

(2008) Ying-Hao Chu et al.   NATURE MATERIALS

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF PHYSICS

Magnetic-order induced phonon splitting in MnO from far-infrared spectroscopy

(2008) T. Rudolf et al.   PHYSICAL REVIEW B

Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study

(2008) Nirat Ray et al.   PHYSICAL REVIEW B

SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

(2008) Roman Wahl et al.   PHYSICAL REVIEW B

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

(2008) R. Shaltaf et al.   PHYSICAL REVIEW LETTERS

Electronic Structure, Phonons, and Dielectric Anomaly in Ferromagnetic Insulating Double PervoskiteLa2NiMnO6

(2008) Hena Das et al.   PHYSICAL REVIEW LETTERS

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

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

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS