TY - JOUR
T1 - On the ground state of the Tm monochalcogenides
AU - Monnier, R.
AU - Jansen, H. J.F.
AU - Freeman, A. J.
N1 - Funding Information:
We have benefitted from fruitful discussionsw ith H. Boppart, H. R. Ott, E. Kaldis and P. Wachter. The research at Northwestern University was supported by the U.S. Air Force Office of Scientific Research (grant 81-0024). The computational work was made possible by a grant of computing time from CRAY Research, Inc.
PY - 1985/9
Y1 - 1985/9
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
AN - SCOPUS:46549099805
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 -