Open AccessFP-LMTO Investigation of the Structural and Electronic Properties of Cu<sub>x</sub>Ag<sub>1–x</sub>I Alloys
Author(s) -
M. Ameri,
Noureddine Bouzouira,
Mohammed Doui-Aici,
R. Khenata,
A. Yakoubi,
M. Maachou
Publication year - 2011
Publication title -
materials sciences and applications
Language(s) - English
Resource type - Journals
eISSN - 2153-1188
pISSN - 2153-117X
DOI - 10.4236/msa.2011.27103
Subject(s) - lattice constant , density functional theory , condensed matter physics , bulk modulus , alloy , materials science , ternary operation , electronic structure , electronic band structure , band gap , tin , thermodynamics , physics , chemistry , computational chemistry , diffraction , quantum mechanics , metallurgy , computer science , programming language
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