On the ground state of the Tm monochalcogenides

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

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Abstract

Results of accurate ab initio, total-energy, local-density calculations of the ground-state energy versus volume are presented for the three Tm monochalcogenides. The computed equilibrium lattice constants are in excellent agreement with experiment, as are the bulk moduli of TmS and TmTe. The calculations fail to reproduce the softness of the lattice observed in the best stoichiometric TmSe crystals, which may be partly due to the high concentration of Schottky pairs (-3%) found in this compound at thermodynamic equilibrium.

Original languageEnglish
Pages (from-to)203-206
Number of pages4
JournalJournal of the Less-Common Metals
Volume111
Issue number1-2
DOIs
Publication statusPublished - 1985

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