2005/01/17 by S. Sharma, J. K. Dewhurst, Claudia Draxl +1
Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Semiconductor materials and devices #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.95.136402
4 pages 2 figs
arxiv created 2005/01/17 · openalex publication_date 2005/09/21 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We present the first all-electron full-potential exact exchange (EXX) Kohn-Sham density functional calculations on a range of semiconductors and insulators (Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr, and Xe). We remove one of the main computational obstacles of such calculations by the use of a highly efficient basis for inversion of the response function. We find that the band gaps are not as close to experiment as those obtained from previous pseudopotential EXX calculations. The locations of d bands, determined using the full-potential EXX method, are in excellent agreement with experiment, irrespective of whether these are core, semicore, or valence states. We conclude that the inclusion of the core-valence interaction is necessary for accurate determination of EXX Kohn-Sham band structures and that EXX alone is not a complete answer to the band-gap problem in semiconductors.