Open AccessAchieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 Na 3 PS
Author(s) -
Shun Li Shang,
Yi Wang,
Timothy J. Anderson,
Zhe Liu
Publication year - 2019
Publication title -
physical review materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.439
H-Index - 42
eISSN - 2476-0455
pISSN - 2475-9953
DOI - 10.1103/physrevmaterials.3.015401
Subject(s) - density functional theory , materials science , thermodynamics , enthalpy , hybrid functional , metal , sulfide , gibbs free energy , transition metal , phase transition , energetics , phonon , chemistry , physics , condensed matter physics , quantum mechanics , metallurgy , biochemistry , catalysis