Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb
Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.
Z.S. Liu, L.P. Xu, X.D. Liang, Z.H. Wang and H.M. Zhang
T. Chen et al., "Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb", Advanced Materials Research, Vol. 1015, pp. 377-380, 2014