Magnetic properties, electronic structure, and optical properties of the filled skutterudite BaFe4Sb12

Abstract The magnetic properties, electronic structure, and optical properties of the filled skutterudite BaFe 4 Sb 12 are calculated by the first-principles full-potential linearized augmented plane wave (FPLAPW) plus local orbital method. It is found that the local spin density approximation (LSDA) method appears more accurate than the generalized gradient approximation (GGA) method in calculating the electronic structures and optical properties of this compound. Furthermore, our calculated lattice constant and spin magnetic moments with the LSDA method are in overall better agreement with experiment. In contrast with recent experiment, our calculations are in good agreement with experimental reflectivity spectra and optical conductivity spectrum.