Open AccessAccuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
Author(s) -
Arpita Paul,
Jianwei Sun,
John P. Perdew,
Umesh V. Waghmare
Publication year - 2017
Publication title -
physical review. b./physical review. b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.78
H-Index - 465
eISSN - 2469-9969
pISSN - 2469-9950
DOI - 10.1103/physrevb.95.054111
Subject(s) - anharmonicity , ferroelectricity , hamiltonian (control theory) , phonon , condensed matter physics , density functional theory , soft modes , phase transition , perovskite (structure) , lattice (music) , physics , lattice constant , coupling constant , materials science , quantum mechanics , chemistry , crystallography , mathematics , mathematical optimization , dielectric , acoustics , diffraction