ملخص: On the basis of local pseudopotential and virtual crystal approximation methods, the electronic valence charge densities in Hg1-xCdxTe alloys for the zincblende phase are computed for the two special k points of the scheme of Chadi and Cohen [D.J. Chadi, M.L. Cohen, Phys. Rev. B 8 (1973) 5747]. It is found that when going from HgTe (semimetal) to CdTe (semiconductor), the bond charges tend to move gradually away from the anion and cation sites towards the bond center sites. The results are used to analyze the bonding properties of the crystals studied.

لغة: إنجليزية