First-Principles Study of Nacdf3

Abstract

The electronic structure, density of states and linear optical properties of NaCdF3 are studied using density functional methods in the local density approximation (LDA) and the generalized gradient approximation (GGA). The calculated band structure of NaCdF3, shows a direct band gap at the Gamma-point in the Brillouin zone. The structural optimization of NaCdF3 is performed using the LDA and the GGA. The calculated structural optimization of NaCdF3 is compared with previous results and is found to be in good-agreement with those results. The optical spectra of NaCdF3 in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function as a function of the photon energy and hence optical constants Such as refractive index, energy loss for volume and surface, extinction coefficient, reflectivity and absorption coefficient have been calculated. (c) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim