On the ground state of the Tm monochalcogenides

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

doi:10.1016/0022-5088(85)90188-2

On the ground state of the Tm monochalcogenides

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

Northwestern University

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2 Citations (Scopus)

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 language	English
Pages (from-to)	203-206
Number of pages	4
Journal	Journal of the Less-Common Metals
Volume	111
Issue number	1-2
DOIs	https://doi.org/10.1016/0022-5088(85)90188-2
Publication status	Published - 1985

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Monnier, R., Jansen, H. J. F., & Freeman, A. J. (1985). On the ground state of the Tm monochalcogenides. Journal of the Less-Common Metals, 111(1-2), 203-206. https://doi.org/10.1016/0022-5088(85)90188-2

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AB - 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.

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10.1016/0022-5088(85)90188-2