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has been cited by the following article:

• TITLE: Physical Properties of the ZnxCd1-x Se Alloys: Ab-Initio Method

  AUTHORS: Mohammed Ameri, Meriem Fodil, Fatma Z. Aoumeur-Benkabou, Zoubir Mahdjoub, Fatima Boufadi, Ali Bentouaf

  KEYWORDS: FP-LMTO; Ab-Initio; Approach of Zunger; Effective Mass

  JOURNAL NAME: Materials Sciences and Applications, Vol.3 No.11, November 27, 2012

  ABSTRACT: The present work performs self-consistent ab initio full-potential linear muffin-tin orbital (FP-LMTO) method to study the structural and electronic properties of the ternary ZnxCd1-xSe alloy, based on density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the exchange-correlation potential calculation. The ground-state properties are determined for the bulk materials CdSe, ZnSe and their alloy in cubic phase. In particular, the lattice constant, bulk modulus, electronic band structures and effective mass. We mainly showed deviation of the lattice parameter and bulk modulus from Vegard’s law of our alloys. We also presented the microscopic origins of the gap bowing using the approach of Zunger et al. The results are compared with other theoretical calculations and experimental data and are in reasonable agreement.