Design of half-metallic Heusler-based superlattices with vanishing net magnetization J. Appl. Phys. 113, 043912 (2013); 10.1063/1.4789361First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface Based on the half-metallicity confirmed experimentally in bulk Heusler alloy Co 2 VGa, we use the first-principles calculations to extend our previous studies on the Co 2 VGa (111) surfacial properties to the interfaces of Co 2 VGa/PbS (111) heterostructures in which four possible interfacial structures are considered between the V-and Ga-terminated (111) surfaces of Co 2 VGa and S-and Pbterminated (111) surfaces of PbS. From the atomic density of states, it is shown that the halfmetallicity of the bulk system is destroyed at Ga-S and Ga-Pb configurations while V-S and V-Pb configurations exhibit 100% spin polarization and nearly 100% spin polarization, respectively. Furthermore, the structure relaxation and the calculated interfacial adhesion energies indicate that V-S configuration is the most stable structure among them. In addition, we also discuss the changes of the atom magnetic moments at interface and subinterface layers with respect to the corresponding bulk values. V C 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4759159] 083710-2 Han et al.
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