Composition dependence of fundamental properties of Cd1-xCoxTe magnetic semiconductor alloys

• Published in: Journal of computational electronics 2016-06, Vol.15 (2), p.473-478
• Main Authors: Zerroug, S., Gueddim, A., Bouarissa, N.
• Format: Article
• Language: English
• Subjects: Alloys; Approximation; Cadmium telluride; Composition; Compressibility; Density functional theory; Electrical Engineering; Electronic structure; Energy; Engineering; Ferromagnetism; Magnetic alloys; Magnetic properties; Magnetic semiconductors; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mechanical Engineering; Molecular beam epitaxy; Optical and Electronic Materials; Plane waves; Semiconductor materials; Semiconductors; Spintronics; Theoretical; Zincblende
• ISSN: 1569-8025; 1572-8137
• DOI: 10.1007/s10825-016-0802-9

Ab initio calculations based on density functional theory have been performed using the full-potential augmented-plane-wave method so as to investigate the composition dependence of the electronic structure and fundamental properties of hypothetical zinc-blende Cd 1 - x Co x Te magnetic semiconductor alloys at low Co concentrations. To treat the exchange and correlation energies, the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof has been used. In addition, the modified Becke–Johnson exchange potential with the GGA approach is used for the band structure providing high accuracy. It is found that the addition of a small amount of Co atoms in the Cd 1 - x Co x Te makes the latter less compressible, ferromagnetic and exhibiting a half metallic character. Besides, the composition dependence of the real and imaginary parts of the dielectric function has been examined and discussed. The information derived from the present study may be useful for spintronics technological applications.