TITLE:
Structural and Electronic Properties Calculations of Al xIn1-x P Alloy
AUTHORS:
Mohammed Ameri, Ali Bentouaf, Mohammed Doui-Aici, Rabah Khenata, Fatima Boufadi, Amina Touia
KEYWORDS:
AlP, InP, Semiconductors, FP-LMTO, Bowing, Alloys
JOURNAL NAME:
Materials Sciences and Applications,
Vol.2 No.7,
July
29,
2011
ABSTRACT: The equilibrium structure and the electronic properties of III-V zinc-blende AlP, InP semiconductors and their alloy have been studied in detail from first-principles calculations. A full-potential linear muffin-tin-orbital (FP-LMTO) method has been used in conjunction with both the local-density approximation (LDA) and the generalized-gradient approximation (GGA) to investigate the effect of increasing the concentration of aluminum on the structural properties such as the lattice constants and the bulk moduli. Besides, we report the concentration dependence of the electronic band structure, the direct-indirect band gap crossovers and bowing. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained. A reasonable agreement is found in comparing our results with other theoretical calculations.