First-Principles Energy Band Calculation for SrAl2O4 with Monoclinic Structure

Abstract The electronic structure of strontium aluminate, SrAl2O4, is calculated by using the scalar-relativistic full potential linearized augmented plane wave (FLAPW) method. SrAl2O4 is predicted to be an indirect-gap material, since the valence band maximum locates near Z point and the conduction band minimum at Γ point. The valence band with the width ca. 5.3 eV is mainly constructed from O 2p orbitals, where Al 3s3p and Sr 5s5p slightly hybridize with O 2p, and the lower conduction band from Sr 5s orbitals.