Open AccessMethod for defect stability diagram fromab initiocalculations: A case study of SrTiO3
Author(s) -
Amit Samanta,
E Weinan,
Shou-Cheng Zhang
Publication year - 2012
Publication title -
physical review. b, condensed matter and materials physics
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.86.195107
Subject(s) - partial pressure , ab initio , oxygen , materials science , fermi level , stability (learning theory) , ab initio quantum chemistry methods , phase diagram , partial charge , condensed matter physics , charge (physics) , energy (signal processing) , chemical stability , crystallographic defect , thermodynamics , physics , computer science , quantum mechanics , machine learning , molecule , phase (matter) , electron