Electronic Structure of Samarium Monopnictides and Monochalcogenides

Details Electronic Structure of Samarium Monopnictides and Monochalcogenides Electronic Structure of Samarium Monopnictides and Monochalcogenides

2004-07-14

arxiv.org/abs/cond-mat/0407349v1

Physics

Condensed Matter

Strongly Correlated Electrons

13 pages, 7 figures

Scientific paper

10.1103/PhysRevB.71.045119

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.

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