A local-density functional description of the valence transition in samarium sulphide
- 30 August 1984
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 17 (24) , 4273-4290
- https://doi.org/10.1088/0022-3719/17/24/010
Abstract
A self-consistent relativistic band-structure calculation on samarium sulphide using the local-density approximation is discussed. The LMTO method was used and the bands were calculated for several values of the lattice constant. The results of these calculations show that a local-density functional approach can describe the f-d valence transition. The importance of using a fully relativistic treatment is emphasised. In both the high- and low-volume phases SmS shows a band-gap at the Fermi energy. The structural and bonding properties as they change through the transition are discussed in detail. Comparison with experimental measurements of the absorptive part of the dielectric function is made.Keywords
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