期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 18, 期 34, 页码 7999-8013出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/18/34/012
关键词
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We propose a computational method that drastically simplifies the inclusion of the spin-orbit interaction in density functional theory when implemented over localized basis sets. Our method is based on a well-known procedure for obtaining pseudopotentials from atomic relativistic ab initio calculations and on an on-site approximation for the spin-orbit matrix elements. We have implemented the technique in the SIESTA (Soler J M et al 2002 J. Phys.: Condens. Matter 14 2745-79) code, and show that it provides accurate results for the overall band-structure and splittings of group IV and III-IV semiconductors as well as for 5d metals.
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