Electronic structure of samarium monopnictides and monochalcogenides

Svane, Axel and Kanchana, V. and Vaitheeswaran, G. and Santi, G. and Temmerman, Walter and Szotek, Zdzislawa and Strange, Paul and Petit, Leon (2005) Electronic structure of samarium monopnictides and monochalcogenides. Physical Review B: Condensed Matter and Materials Physics, 71 (4). 045119 . ISSN 0163-1829. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1103/PhysRevB.71.045119

Abstract

The electronic structures of SmX (X=N, P, As, Sb, Bi, O, S, Se, Te, Po) compounds are calculated using the self-interaction corrected local-spin density approximation. The Sm ion is described with either five or six localized f electrons while the remaining electrons form bands, and the total energies of these scenarios are compared. With five localized f electrons a narrow f band is formed in the vicinity of the Fermi level leading to an effective intermediate valence. This scenario is the ground state of all the pnictides as well as SmO. With six localized f electrons, the chalcogenides are semiconductors, which is the ground state of SmS, SmSe, and SmTe. Under compression the Sm chalcogenides undergo first order transitions with destabilization of the f states into the intermediate valence state, the bonding properties of which are well reproduced by the present theory.

Item Type: Article
Subjects: Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Paul Strange
Date Deposited: 02 Sep 2008 20:01
Last Modified: 07 May 2014 10:59
Resource URI: http://kar.kent.ac.uk/id/eprint/4718 (The current URI for this page, for reference purposes)
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