Electronic, magnetic, and optical properties in bulk and various (111), (001) surfaces of Sc2CoSn full Heusler compound

Abstract

The electronic, magnetic, and optical characteristics of the bulk and (111), (001) surfaces of the Sc2CoSn Heusler compound are calculated using first principle calculations. Investigating these properties is performed with FPLAPW, which takes into account the approximate function correlation within the Generalized Gradient Approximation (GGA). The results show that the bulk Sc2CoSn compound achieves a ferromagnetic half-metallic characteristic with an energy gap of 0.54 eV. The density of states for Sc(1)-, Sc(2)-, Co-terminations at the (111) surface, and the Sc(1)Co- and Sc(2)Sn-terminations at the (001) surface show metallic properties at the spin up and spin down channels, whereas the Sn-termination at (111) surface has a half-metallic nature with full spin polarization. A matter that paves the way for many applications related to constructing a massive magnetic resistance. At all ends, the values of magnetic moments of (111) and (001) surfaces demonstrate that Co atoms contribute the most. The optical investigation of the compound shows high reflectivity in the infrared region of the photon energy. The optically non-metallic behavior of the Sc2CoSn compound was revealed by the imaginary component of the dielectric function, with an optical band gap of roughly 1 eV. Based on the obtained results, the investigated material could be utilized in many photo-electronics applications including photo-senses, photo-catalyst, and photo-electrochemical areas.