First‐principles study of NaCdF 3

The electronic structure, density of states and linear optical properties of NaCdF 3 are studied using density functional methods in the local density approximation (LDA) and the generalized gradient approximation (GGA). The calculated band structure of NaCdF 3 shows a direct band gap at the Γ‐point in the Brillouin zone. The structural optimization of NaCdF 3 is performed using the LDA and the GGA. The calculated structural optimization of NaCdF 3 is compared with previous results and is found to be in good agreement with those results. The optical spectra of NaCdF 3 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. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)