Electronic and Elastic Properties of CsCaF3 Doped with Vanadium
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.
Anahtar Kelimeler:
Density functional theory, Electronic band structure, Optical properties, Elastic properties, Wien2k
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- ISSN: 2528-8652
- Başlangıç: 2017
- Yayıncı: Siirt Üniversitesi
Sayıdaki Diğer Makaleler
Rüstem CANGİ, Kemal BİLGET, Neval TOPCU ALTINCI
Electronic and Elastic Properties of CsCaF3 Doped with Vanadium
Tokat İli Bağcılık Yapısı ve Yabancı Otlarla Mücadelede Üretici Davranışlarının Belirlenmesi
Neval TOPCU ALTINCI, Rüstem CANGİ, Hüseyin ÖNEN