ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Within the framework of density functional theory (DFT), we calculate the ground-state electronic properties of CdxSn1-x Te using norm-conserving pseudopotentials in connection with the local density (LDA) and virtual crystal approximation (VCA). Our particular interest is in the influence of the Cd-4d and the Sn-4d electrons by comparing results obtained with pseudopotentials, which either consider the d-electrons explicitly or in the frozen core. In the mixed crystal system CdxSn1-x Te, the transition from a ten- (x = 0) to an eight-electron (x = 1) system is realized, which is accompanied by a change of the crystal structure from rock salt (SnTe) to zinc blende (CdTe). By calculating the ground-state energies, we find the equilibrium lattice constant as the function of x and the bulk modulus, as well as the crossover value of x for the transition from rock-salt to zinc blende. The calculated lattice constants and bulk moduli are in much closer agreement with experimental data if the d-electrons are taken into account explicitly, whereas the crossover is rather insensitive with respect to the d-electrons. In view of the electronic charge density, we demonstrate the decrease of ionicity for increasing x. © 1994 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520417
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