Structural, electronic and optical properties of fluorite-type compounds

摘要

A theoretical study of structural, elastic, electronic and optical properties of CaF2, SrF2 and BaF2 is presented, using the full-potential linearized augmented plane-wave (FPLAPW) method as implemented in the Wien97 code. In this approach the generalized gradient approximation (GGA) was used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic constants. Band structure, density of states, pressure coefficients of energy gaps and refractive indices are also given. The results are compared with previous calculations and experimental data.