Band gap prediction of the alloying halide perovskites using GW compare to DFT-1/2 method

Amnuyswat, K.; Thanomngam, Pitiporn

doi:10.1063/5.0023186

Cited by 1 publication

(1 citation statement)

References 22 publications

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“…Although HSE06 still presents the best overall performance, LDA-1/2 is the best compromise between band structure accuracy and computational efficiency. Amnuyswat and Thanomngam [167] calculated the electronic band structures for halide perovskites CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3 . The band gaps obtained through DFT-1/2 are within 0.2 eV difference from scGW calculations, both considering spin-orbit coupling.…”

Section: Bulk Electronic Band Structure Calculationmentioning

confidence: 99%

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

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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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-GGA functionals like TB09 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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Section: Bulk Electronic Band Structure Calculationmentioning

confidence: 99%