Electronic and Elastic Properties of CsCaF3 Doped with Vanadium

Year 2017, Volume: 1 Issue: 1, 1 - 7, 30.04.2017

Naciye Ece Murat Aycibin

Abstract

In this paper, we applied Density Functional Theory to see effect of doped vanadium (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

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