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Title: More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Abstract

Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is nonmultiplicative, which prevents systematic comparison of meta-GGA band structures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)]. Here, we find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations.

Authors:
 [1];  [1];  [1];  [1]
  1. Temple Univ., Philadelphia, PA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1387972
Alternate Identifier(s):
OSTI ID: 1254354
Grant/Contract Number:  
SC0012575; DMR-1305135
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 20; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Yang, Zeng-hui, Peng, Haowei, Sun, Jianwei, and Perdew, John P. More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.93.205205.
Yang, Zeng-hui, Peng, Haowei, Sun, Jianwei, & Perdew, John P. More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme. United States. doi:10.1103/PhysRevB.93.205205.
Yang, Zeng-hui, Peng, Haowei, Sun, Jianwei, and Perdew, John P. Tue . "More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme". United States. doi:10.1103/PhysRevB.93.205205. https://www.osti.gov/servlets/purl/1387972.
@article{osti_1387972,
title = {More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme},
author = {Yang, Zeng-hui and Peng, Haowei and Sun, Jianwei and Perdew, John P.},
abstractNote = {Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is nonmultiplicative, which prevents systematic comparison of meta-GGA band structures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)]. Here, we find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations.},
doi = {10.1103/PhysRevB.93.205205},
journal = {Physical Review B},
number = 20,
volume = 93,
place = {United States},
year = {2016},
month = {5}
}

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