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Relativistic band structure calculations
Author(s) -
Christensen N. Egede
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250119
Subject(s) - relativistic quantum chemistry , chemistry , spin–orbit interaction , electronic band structure , condensed matter physics , angular momentum , physics , atomic physics , quantum mechanics
The inclusion of relativistic effects in band theory is discussed. Examples showing how these affect optical properties, Fermi surface properties, and cohesive properties are shown. With respect to the latter, it is pointed out that the mass–velocity and Darwin shifts are most important, whereas the SO coupling can be omitted since it does not shift the bands (quenching of angular momentum). The band theoretical aspects are presented in the terminology of the LMTO ‐ ASA method which offers a physical transparent picture of the formation of bands. The volume and energy dependences of the spin‐orbit splittings are explained in this picture. As examples are considered calculations for W, Xe, Au, and the copper halides.