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 | |
| Publication status | Published - 1985 |
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On the ground state of the Tm monochalcogenides. / Monnier, R.; Jansen, H. J F; Freeman, Arthur J.
In: Journal of the Less-Common Metals, Vol. 111, No. 1-2, 1985, p. 203-206.Research output: Contribution to journal › Article
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TY - JOUR
T1 - On the ground state of the Tm monochalcogenides
AU - Monnier, R.
AU - Jansen, H. J F
AU - Freeman, Arthur J
PY - 1985
Y1 - 1985
N2 - 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.
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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U2 - 10.1016/0022-5088(85)90188-2
DO - 10.1016/0022-5088(85)90188-2
M3 - Article
VL - 111
SP - 203
EP - 206
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
IS - 1-2
ER -