Electronic and Elastic Properties of CsCaF3 Doped with Vanadium

Authors : Naciye ECE, Murat AYCİBİN

Pages : 1-7

View : 24 | Download : 8

Publication Date : 2017-04-30

Article Type : Research Paper

Abstract :In this paper, we applied Density Functional Theory to see effect of doped vanadium insert ignore into journalissuearticles values(V); element on physical properties of CsCaF3 compound by Wien2k software. Perdew-Burke-Ernzerhof General Gradient approximation was used for exchange-correlation energy. We observed that when CsCaF3 compound doped with Vanadium, value of energy band gap gets smaller around 1eV as expected. In addition, we calculated and interpreted how the density of states was formed by atoms. Moreover, the compound has indirect band transition and it is classified as a semiconductor. Furthermore, calculated elastic constant verify mechanic stability conditions for cubic structure. Moreover, anisotropy factor is bigger than unity means material is anisotropic.
Keywords : Density functional theory, Electronic band structure, Optical properties, Elastic properties, Wien2k