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.