The stability and half-metallicity of the (111) interfaces for Co2VAl/PbS

Based on the recent theoretical and experimental studies on the properties of bulk and thin film for full-Heusler alloy Co2VAl, we construct four (111) interfaces of Co2VAl/PbS and investigate their structural, electronic and magnetic properties by means of the first principles calculations. It is shown from the density of states that the half-metallic or nearly half-metallic character is existed in some considered interfaces. There is the strong interaction between the interfacial-layer atoms due to their rehybridization according to the calculated interfacial adhesion energies and magnetic moments. Importantly, the stable and half-metallic interfacial structure is obtained from the calculations on the interfacial adhesion energies and spin polarization, which is beneficial to design and fabricate the spintronic devices with superior performance.