Approximate calculation of electronic band structures. IV. Density of states for transition metals

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, , Citation N W Dalton 1970 J. Phys. C: Solid State Phys. 3 1912 DOI 10.1088/0022-3719/3/9/010

0022-3719/3/9/1912

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.

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10.1088/0022-3719/3/9/010