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

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

doi:10.1103/physrevmaterials.7.093803

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

Journal Article · 18 September 2023 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.7.093803 · OSTI ID:2281881

^[1]; Aschebrock, Thilo ^[2]; Sun, Jianwei ^[3]; Leppert, Linn ^[4];

^[2]

Univ. of Bayreuth (Germany); Tulane Univ., New Orleans, LA (United States); Tulane University
Univ. of Bayreuth (Germany)
Tulane Univ., New Orleans, LA (United States)
Univ. of Twente, Enschede (Netherlands)

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)] 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. Here 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.

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Research Organization:: Tulane Univ., New Orleans, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019350

OSTI ID:: 2281881

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 9 Vol. 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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