doi: 10.7763/IJAPM.2014.V4.278
Ab-Initio Calculations of Structural, Electronic, and Optical Properties of Cd<sub>1–<i>x</i></sub>Mn<sub><i>x</i></sub>Te
Bimal Kumar Sarkar
- the Galgotias University, India
Abstract
We have reported ab-initio calculations of the electronic, structural and linear optical properties of Cd<sub>1–<em>x</em></sub>Mn<em><sub>x</sub></em>Te compounds. Ab-initio calculations are performed in the framework of full potential linearized-augmented plane-wave plus local orbitals (FP-LAPW+l<sub>0</sub>) 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.
Keywords
- Ab initio calculations
- density-functional theory
- equations of state
- optical properties
- dielectric function
How to Cite
Bimal Kumar Sarkar, "Ab-Initio Calculations of Structural, Electronic, and Optical Properties of Cd<sub>1–<i>x</i></sub>Mn<sub><i>x</i></sub>Te," International Journal of Applied Physics and Mathematics, vol. 4, no. 3, pp. 176-179, 2014. https://doi.org/ 10.7763/IJAPM.2014.V4.278
Copyright & License
Copyright © 2014 by the authors. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).