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A. Mokhtari and H. Akbarzadeh, “Ab Initio Calculations of the Electronic and Structural Properties of Beryllium-, Magnesium- and Calcium-Nitrides,” Physica B, Vol. 337, 2003, pp. 122-129. doi:10.1016/S0921-4526(03)00387-9

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• TITLE: FP-LMTO Investigation of the Structural and Electronic Properties of CuxAg1–xI Alloys

  AUTHORS: Mohammed Ameri, Noureddine Bouzouira, Mohammed Doui-Aici, Rabah Khenata, Abdelkader Yakoubi, Mohammed Maachou

  KEYWORDS: (FP-LMTO) Method, CuxAg1–xI Alloy

  JOURNAL NAME: Materials Sciences and Applications, Vol.2 No.7, July 29, 2011

  ABSTRACT: The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.