Density Functional Calculations of the Electronic Band Structure and Optical Properties of KCaF3

Authors : Bahattin ERDİNC

Pages : 671-677

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Publication Date : 2011-01-10

Article Type : Other Papers

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 insert ignore into journalissuearticles values(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 properties  
Keywords : Density functional theory, Electronic structure, Optical properties