DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Ge-Qi Mao; Zhao-Yi Yan; Kanhao Xue; Zhengwei Ai; Shengxin Yang; Hanli Cui; Jun-Hui Yuan; Tian-Ling Ren; Xiang-Shui Miao

doi:10.1088/1361-648x/ac829d

journal article Aug 03, 2022

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Ge-Qi Mao Zhao-Yi Yan Kanhao Xue Zhengwei Ai Shengxin Yang

Hanli Cui Jun-Hui Yuan

Tian-Ling Ren Xiang-Shui Miao

Journal of Physics: Condensed Matter Vol. 34 No. 40 pp. 403001 · IOP Publishing

View at Publisher Save 10.1088/1361-648x/ac829d

Abstract

Abstract
It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-generalized gradient approximation functionals like TB-mBJ and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc, are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

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Metrics

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Citations

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References

Details

Published: Aug 03, 2022
Vol/Issue: 34(40)
Pages: 403001
License: View

Authors

School of Optical and Electronic Information; Huazhong University of Science and Technology; Wuhan; China

Funding

National Natural Science Foundation of China Award: 61974049

Cite This Article

Ge-Qi Mao, Zhao-Yi Yan, Kanhao Xue, et al. (2022). DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity. Journal of Physics: Condensed Matter, 34(40), 403001. https://doi.org/10.1088/1361-648x/ac829d

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

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