Local-density theory of mixed-valence TmSe and the valence transition in Tm chalcogenides

H. J F Jansen, Arthur J Freeman, R. Monnier

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Abstract

The first precise ab initio total-energy local-density calculation of the electronic structure of a mixed-valence compound, TmSe, correctly reproduces the observed lattice constant and a nonintegral f number for the ground state. The mixed-valence to integral-valence transition in the chalcogenides is shown to be connected to the opening of a gap between the f band and the conduction d band. Experimental volume-pressure relations cannot be explained without taking into account the interaction with the valence p band.

Original languageEnglish
Pages (from-to)4092-4095
Number of pages4
JournalPhysical Review B
Volume31
Issue number6
DOIs
Publication statusPublished - 1985

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ASJC Scopus subject areas

  • Condensed Matter Physics

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