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Probabilistic electron density distribution in CdTe at RT and 200K

The bonding between the atoms in the II‐VI compound semiconductors has always been a subject of rigorous research because of their tremendous applications in a variety of fields. The bonding and ionic character in CdTe at 300 and 200 K have been determined quantitatively as well as qualitatively using single crystal X‐ray data sets and MEM (Maximum Entropy Method) as the tool for the reconstruction of the electron densities distributed within the unit cell. The ab‐initio band calculation of the total and valence charge densities have been carried out theoretically by means of the local density approximation (LDA) method in support of the experimentally derived MEM maps. The difference density maps show fewer errors between the theoretical and experimental charge density and thus gives credence to the results accordingly. Along the bonding direction [111], the mid‐bond electron densities are found to be 0.233 e/Å3 and 0.284 e/Å3 at 300 K and 200 K at distances 1.4026 Å and 1.4036 Å respectively. The densities along [100] and [110] show an increase in the charge concentration at the bond at lower temperatures. © 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim