LAUSR

Abstract Using the first principle study within the density functional theory, the electronic and magnetic properties of the bulk on (1 1 1), (1 1 0) and (0 0 1) surfaces of the full-Heusler alloy and the Sc2CrSi/HgTe (1 1 1) interfaces were verified. In this article, our calculations showed that the compound exhibits half-metallic ferromagnetism with an energy gap of 0.544 eV and a spin-flip gap of 0.1 eV in the majority spin channel at an equilibrium lattice constant of 6.39 A. The total magnetic moment of the studied compound was calculated according to the Slater rule to be 2 μB. The results confirm that the half-metallicity of bulk is completely conserved at the Sc(2)Si-terminated (0 0 1) surface, Sc(1)-, and Si-terminated (1 1 1) surfaces, but destroyed at Cr- and Sc(2)-terminated (1 1 1) surface, the Sc(1)Cr- terminated (0 0 1) surface, and Sc(1)Sc(2)CrSi-terminated (1 1 0) Surface. From the above-mentioned characteristics of Sc2CrSi exhibit that this alloy is an adequate promising candidate for spin electronics implementations. Moreover, during the calculation of the interfacial adhesion energies, it is found it that Sc(1)-Te and Si-Te configurations are more stable among the others. Regrettably, interfacial configurations show that the half-metallicity of bulk Sc2CrSi is destroyed for all four possible configurations.