Applied Surface Science, Vol.250, No.1-4, 146-151, 2005
First-principles study of electronic structure and optical properties of barium strontium titanates (BaxSr1-xTiO3)
Using first-principles calculations based on density-functional theory in its local-density approximation, we investigate the energy band structures and total density of states (TDOS) of barium strontium titanates (BSTs). Direct band gaps of 1.89 and 1.87 eVat the Gamma point in the Brillouin zone are calculated for BaxSr1-xTiO3 (x = 2/3 and 1/3), respectively. The optical properties of the above perovskites in the core-level spectra are investigated by the first-principles under scissor approximation. The real and imaginary parts of the complex dielectric function and derive optical constants, viz., the refractive index, extinction coefficient, reflectivity, and the electron energy-loss spectrum are calculated. (c) 2004 Elsevier B.V. All rights reserved.