Right band gaps for the right reason at low computational cost with a meta-GGA

Timo Lebeda, Thilo Aschebrock, Jianwei Sun, Linn Leppert, Stephan Kümmel

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Scopus)

Abstract

In density functional theory, traditional explicit density functionals such as the local density approximation and generalized gradient approximations cannot accurately predict the band gap of solids for a fundamental reason: They lack the exchange-correlation derivative discontinuity. By comparing Kohn-Sham and generalized Kohn-Sham calculations, we here show that the nonempirical meta-generalized-gradient-approximation (meta-GGA) TASK from Aschebrock and Kümmel [Phys. Rev. Res. 1, 033082 (2019)2643-156410.1103/PhysRevResearch.1.033082] predicts the right gaps for the right reason, i.e., as a combination of a proper Kohn-Sham gap and a substantial derivative discontinuity contribution. For many materials from small-gap semiconductors to large-gap insulators, the proper band gap is thus obtained. We further study a group of metal-halide perovskites for which the band gap is notoriously hard to predict. For these materials, TASK yields band gaps very similar to the nonlocal screened hybrid Heyd-Scuseria-Ernzerhof functional, yet at a fraction of the hybrid functional's computational cost. We discuss the influence of correlation functionals, and open questions in the comparison of calculated band gaps with experimental ones.

Original languageEnglish
Article number093803
JournalPhysical Review Materials
Volume7
Issue number9
DOIs
Publication statusPublished - 19 Sept 2023

Keywords

  • NLA

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