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
This publication has 19 references indexed in Scilit:
- On the structure of the transition metals II. Computed densities of statesJournal of Physics C: Solid State Physics, 1969
- Transition-Metal PseudopotentialsPhysical Review B, 1969
- High-Resolution Method for Calculating Spectra of SolidsPhysical Review Letters, 1969
- The approximate calculation of electronic band structures II. Application to copper and ironJournal of Physics C: Solid State Physics, 1968
- The approximate calculation of electronic band structureProceedings of the Physical Society, 1967
- Band Theory of Antiferromagnetic ChromiumJournal of the Physics Society Japan, 1967
- Interaction in Transition MetalsPhysical Review B, 1967
- Interpolation Scheme for Band Structure of Noble and Transition Metals: Ferromagnetism and Neutron Diffraction in NiPhysical Review B, 1966
- Accurate Numerical Method for Calculating Frequency-Distribution Functions in SolidsPhysical Review B, 1966
- Energy Band Structure of CopperPhysical Review B, 1963