Electronic band structure of tetrahedral iron sulphides
Authors:
- 10 September 1987
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 20 (25) , 3911-3924
Abstract
The electronic band structures of cubic and tetragonal iron monosulphide have been obtained for self-consistent linear muffin-tin orbital calculations within the atomic sphere and local density approximations. The Fe-S bond is seen to be mainly ionic with little covalent mixing. In calculations excluding spin polarisation, both sulphides are found to be metallic with conduction bands of mainly d character, but the densities of states at the Fermi level differ significantly. The low value of the tetragonal sulphide, which is due to a rearrangement of the d bands by direct Fe-Fe interactions for edge-sharing FeS4 tetrahedra, renders this phase nonmagnetic. With ferromagnetic spin polarisation, for the cubic sulphide the authors obtain a moment of 3.34 mu B while the phase remains metallic.Keywords
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