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has been cited by the following article:

• TITLE: First Principles Study of Structural and Electronic Properties of OxS1-xZn Ternary Alloy

  AUTHORS: Mohammed Ameri, Daho Salah Eddine, Mokhtar Sebane, Keltouma Boudia, Yarub Al-Douri, Ali Bentouaf, Djelloul Hachemane, Bachir Bouhafs, Amina Touia

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

  JOURNAL NAME: Materials Sciences and Applications, Vol.4 No.1, January 24, 2013

  ABSTRACT: We perform self-consistent ab-initio calculations to study the structural and electronic properties of zinc blende ZnS, ZnO and their alloy. The full-potential muffin-tin orbitals (FP-LMTO) method was employed within density functional theory (DFT) based on local density Approximation (LDA), and generalized gradient approximation (GGA). We analyze composition effect on lattice constants, bulk modulus, band gap and effective mass of the electron. Using the approach of Zunger and coworkers, the microscopic origins of band gap bowing have been detailed and explained. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.