Bulk, surfaces, and interface investigations of electronic and magnetic properties: A case of the half-Heusler alloy MgCaB

Abstract

For Heusler alloys to be used in spintronic applications, the half-metallic property must be maintained on surfaces. MgCaB is a half-metal with a magnetic moment of 1μB. Considerable magnetic moment arises from the B atoms, and the hybridization between the p orbitals of B with the s orbitals of Mg and Ca gives rise to half-metallic characteristic. Herein, the electronic and magnetic properties of the (001) and (111) surfaces and the interface are examined. Results show that the half-metal is retained only in the bulk and on the Ca-terminated (111) surface and the spin polarization is equal to 100%. However, it is destroyed in all surface ends and the interface due to the relaxation effect obtained on the atoms at these ends and at the interface. The excellent bulk and Ca (111) surface half-metal properties of this new material indicate its potential applications in low-power electronics.