Magnetic and optical properties of Fe2VAl and Fe3Al

Full-potential linearized augmented plane wave plus local orbital method (FPLAPW + lo) calculations were performed for Fe2VAl and Fe3Al in order to investigate magnetic and optical properties and to show the origin of various optical transitions. It was found that the lattice constant and spin magnetic moments with the GGA method differ more from the respective experimental values than those calculated with the LSDA method. Furthermore, our calculated lattice constant and spin magnetic moments with the LSDA method were in overall better agreement with experiment. Our predictions agreed well with recent experimental reflectivity spectra. Meanwhile, the spectral peaks at the transitions were analyzed from the imaginary part of the dielectric function.