Abstract
A first-principle study of structural, electronic and magnetic properties of the bulk on (111), (110), and (001) surfaces of zinc-blende manganese bismuth and the MnBi/HgTe (001) and (110) interfaces is undertaken. In case of the bulk, the compound exhibits half-metallicity with an energy gap of 1.27eV in the minority-spin direction at the equilibrium lattice constant of 6.412Ǻ. The results show that the half-metallicity of this bulk is well preserved on the surfaces considered here except for the Bi-terminated (001) and Mn-terminated (111) surfaces. Moreover, we find that the spin magnetic moments at the (111), (001) and (110) surfaces increase compared to those of the bulk MnBi, while they decrease on the (111), (001) and (110) subsurfaces. As we calculate the adhesion energy, it is found to be the most stable interface. We find out as will that the Bi-Te(001) configuration is the most stable between the two possible configurations of the MnBi/HgTe (001) interface. Regrettably, interfacial configurations show that the half-metallicity of bulk MnBi is ruined for all possible configurations.
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