The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

Novel magneto-electric multiferroics from first-principles calculations

(2015) Julien Varignon et al.   COMPTES RENDUS PHYSIQUE

First-principles study of multiferroic material PbVO3 under uniaxial pressure

(2015) Xing Ming et al.   EUROPEAN PHYSICAL JOURNAL B

First-principles approaches for strongly correlated materials: A theoretical chemistry perspective

(2015) Hong Jiang   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Perspective: Treating electron over-delocalization with the DFT+U method

(2015) Heather J. Kulik   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions

(2015) E. Heifets et al.   Journal of Physical Chemistry Letters

Exchange interaction mediated ferroelectricity in multiferroic MnTiO3 with anisotropic orbital hybridization and hole delocalization

(2014) S. W. Chen et al.   APPLIED PHYSICS LETTERS

Electronic, magnetic and multiferroic properties of magnetoelectric NiTiO3

(2014) Chao Xin et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+U and Hybrid Functional Method

(2014) Taedaehyeong Eom et al.   Journal of Physical Chemistry C

Structural and ferroelectric transitions in magnetic nickelate PbNiO3

(2014) X F Hao et al.   NEW JOURNAL OF PHYSICS

Covalent effects in magnetic ferroelectrics MnMO3(M = Ti, Sn)

(2014) Xianfeng Hao et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Structural, electronic and elastic properties of FeBO3 (B = Ti, Sn, Si, Zr) ilmenite: a density functional theory study

(2014) R. A. P. Ribeiro et al.   RSC Advances

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

(2013) Kevin A. McDonnell et al.   CHEMICAL PHYSICS LETTERS

Challenging chemical concepts through charge density of molecules and crystals

(2013) Carlo Gatti   PHYSICA SCRIPTA

Improper ferroelectricity and multiferroism in 2H-BaMnO3

(2013) Julien Varignon et al.   PHYSICAL REVIEW B

Weak ferromagnetism and domain effects in multiferroic LiNbO3-type MnTiO3-II

(2013) Angel M. Arévalo-López et al.   PHYSICAL REVIEW B

The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles

(2012) Turan Birol et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Advances in ab-initio theory of multiferroics

(2012) S. Picozzi et al.   EUROPEAN PHYSICAL JOURNAL B

Electronic, magnetic and dielectric properties of multiferroic MnTiO3

(2012) Xiaohui Deng et al.   JOURNAL OF MATERIALS RESEARCH

DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses

(2012) Anderson R. Albuquerque et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-principles study of a pressure-induced spin transition in multiferroic Bi2FeCrO6

(2012) Marco Goffinet et al.   PHYSICAL REVIEW B

Role of nonlocal exchange in the electronic structure of correlated oxides

(2012) Federico Iori et al.   PHYSICAL REVIEW B

Screened hybrid functional applied to 3d0→3d8transition-metal perovskites LaMO3(M = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

(2012) Jiangang He 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

Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures

(2012) Xavier Rocquefelte et al.   Scientific Reports

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

High-Pressure Synthesis and Correlation between Structure, Magnetic, and Dielectric Properties in LiNbO3-Type MnMO3(M = Ti, Sn)

(2011) Akihisa Aimi et al.   INORGANIC CHEMISTRY

Intermetallic charge transfer and band gap of MTiO3 (M=Mn, Fe, Co, and Ni) studied by O 1s-edge X-ray emission spectroscopy

(2011) A. Agui et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

First-principles calculations of the structural and dynamical properties of ferroelectric YMnO3

(2011) Alina Prikockytė et al.   PHYSICAL REVIEW B

The multiferroic phase of DyFeO3: anab initiostudy

(2010) Alessandro Stroppa et al.   NEW JOURNAL OF PHYSICS

Hybrid functional study of proper and improper multiferroics

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

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

(2009) Pablo Rivero et al.   PHYSICAL REVIEW B

Hybrid functional study of prototypical multiferroic bismuth ferrite

(2009) M. Goffinet et al.   PHYSICAL REVIEW B

Exchange coupling in transition metal monoxides: Electronic structure calculations

(2009) Guntram Fischer et al.   PHYSICAL REVIEW B

Coexistence of Weak Ferromagnetism and Ferroelectricity in the High PressureLiNbO3-Type Phase ofFeTiO3

(2009) T. Varga et al.   PHYSICAL REVIEW LETTERS

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

Ferroelectrically Induced Weak Ferromagnetism by Design

(2008) Craig J. Fennie   PHYSICAL REVIEW LETTERS

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

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