Approximate calculation of electronic band structures. IV. Density of states for transition metals
- 1 September 1970
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 3 (9), 1912-1925
- https://doi.org/10.1088/0022-3719/3/9/010
Abstract
Density-of-states curves for chromium, iron, nickel and copper are calculated using the band-structure scheme of Hubbard and Dalton and the Gilat- Raubenheimer (1966) method. In each case estimates are given for the Fermi energy and the density of states at the Fermi energy. The accuracy of the Gilat-Raubenheimer method is investigated by calculating the density-of-states for copper and iron using varying numbers of k-points in the Brillouin zone. It is concluded that the main features of the density-of-states function are accurately determined with the use of only 200-300 k-points in the 1/48 section of the Brillouin zone.Keywords
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