Improved self-energy correction method for accurate and efficient band structure calculation

• Published in: arXiv.org
• Main Authors: Kan-Hao Xue, Jun-Hui, Yuan, Fonseca, Leonardo R C, Xiang-Shui Miao
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 31.01.2017
• Subjects: Band structure; Band structure of solids; Group III-V semiconductors; Mathematical analysis; Physics - Computational Physics; Physics - Materials Science; Semiconductors
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1701.02650

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 structures 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 structures 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.