The electronic structure of some A15 compounds by semiself-consistent band calculations
- 1 September 1977
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 7 (9), 1635-1649
- https://doi.org/10.1088/0305-4608/7/9/009
Abstract
The LMTO method has been used for band calculations on V3Si, V3Ge, V3Ga, Cr3Si and Cr3Ge. Within the unhybridised, canonical scheme of Andersen (1973, 1975) which has been extended to the case of several atoms per unit cell, self-consistent potentials have been obtained and subsequently used in LMTO calculations. Gross features of the density of states seem to be well described, and the agreement with XPS, SXE and X-ray diffraction measurements is very satisfactory. A correct treatment of the Madelung contribution to the potential is found to be essential for the self-consistency procedure.Keywords
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