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Shell-LDA-1/2: An improved self-energy correction scheme for accurate and efficient semiconductor band structure calculation | | Kan-Hao Xue
; Jun-Hui Yuan
; Leonardo R. C. Fonseca
; Xiang-Shui Miao
; | | Date: |
10 Jan 2017 | | Abstract: | The LDA-1/2 method for self-energy correction is a powerful tool for
calculating accurate band structures of semiconductors, while keeping the
computational load as low as standard LDA. Nevertheless, controversies remain
regarding the arbitrariness of choice between (1/2)e and (1/4)e charge
stripping from the atoms in group IV semiconductors, the incorrect direct band
gap predicted for Ge, and inaccurate band diagrams for III-V semiconductors.
Here we propose an improved method named shell-LDA-1/2 (shLDA-1/2 for short),
which is based on a shell-like trimming function for the self-energy potential.
With the new approach, we obtained accurate band diagrams for group IV, and for
III-V and II-VI compound semiconductors. In particular, we reproduced the
complete band structure of Ge in good agreement with experimental data.
Moreover, we have defined clear rules for choosing when (1/2)e or (1/4)e charge
ought to be stripped in covalent semiconductors, and for identifying materials
for which shLDA-1/2 is expected to fail. | | Source: | arXiv, 1701.2650 | | Services: | Forum | Review | PDF | Favorites | |
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