Abstract—We have reported ab-initio calculations of the electronic, structural and linear optical properties of Cd_1–xMn_xTe compounds. Ab-initio calculations are performed in the framework of full potential linearized-augmented plane-wave plus local orbitals (FP-LAPW+l₀) method based on the density functional theory (DFT) within the generalized gradient approximation (GGA). Murnaghan’s equation of state (EOS) is used for volume optimization by minimizing the total energy with respect to the unit cell. The linear optical properties such as dielectric function, reflectivity, and refractive index are obtained. In the plots of the imaginary part of the complex dielectric function, the absorption threshold shifts toward higher energy with the increase in Mn contents.

Index Terms—Ab initio calculations, density-functional theory, equations of state, optical properties, dielectric function.

Bimal Kumar Sarkar is with the Galgotias University, India (e-mail: bks@physics.org.in).

Cite: Bimal Kumar Sarkar, "Ab-Initio Calculations of Structural, Electronic, and Optical Properties of Cd_1–xMn_xTe," International Journal of Applied Physics and Mathematics vol. 4, no. 3, pp. 176-179, 2014.