期刊
PHILOSOPHICAL MAGAZINE
卷 88, 期 18-20, 页码 2787-2798出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786430802232553
关键词
electronic structure calculations; density functional theory; relativistic effects; spin-orbit interaction; random alloys; itinerant magnetism
类别
资金
- Ministry of Education of the Czech Republic
- Czech Science Foundation [202/06/0178]
- Academy of Sciences of the Czech Republic [A100100616]
- COST P19 [OC150]
- [10100520]
This paper reviews the theoretical background of an approximate treatment of relativistic effects within the tight-binding (TB) linear muffin-tin orbital (LMTO) method for ab-initio electronic structure calculations of solids. The formalism employs two-component spinors and an orbital basis set of the scalar-relativistic approximation. The developed theory is applied to selected metallic systems and its results are compared to those of a fully relativistic TB-LMTO method.
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