Open AccessAn Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations
Author(s) -
Ángel MoralesGarcía,
Rosendo Valero,
Francesc Illas
Publication year - 2017
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.7b07421
Subject(s) - density functional theory , band gap , hybrid functional , perturbation theory (quantum mechanics) , statistical physics , orbital free density functional theory , electronic band structure , physics , computational physics , quantum mechanics , computational chemistry , materials science , chemistry
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