- Gazi University Journal of Science
- Vol: 24 Issue: 4
- Density Functional Calculations of the Electronic Band Structure and Optical Properties of KCaF3
Density Functional Calculations of the Electronic Band Structure and Optical Properties of KCaF3
Authors : Bahattin Erdinc
Pages : 671-677
View : 9 | Download : 3
Publication Date : 2011-12-16
Article Type : Other
Abstract :The electronic band structure and optical properties of cubic KCaF 3 are studied using the density functional theory. The calculated band structure of cubic KCaF 3 shows an indirect band gap with two values of 5.95 eV and 5.94 eV at the M ® G and G ® R lines of Brillouin zone, respectively. The structural optimization has been performed using the generalized gradient approximation (GGA). The calculated structure optimization of KCaF 3 has been compared with experimental results. Good agreement between theoretical and experimental results was observed. Moreover, some optical constants such as energy-loss functions for volume and surface, coefficients of extinction, reflectivity and absorption, refractive index and effective number of valence electrons per unit cell participating in the inter-band transitions and the linear photon-energy-dependent dielectric functions have been calculated. PACS number: 71.15.Mb; 74.25.Jb; 74.25.Gz Keywords: Density functional theory, Electronic structure; Optical propertiesKeywords : Density functional theory, Electronic structure, Optical properties