Abstract
We investigated the surface electronic structure and magnetism of the NiAs structured MnAs(0001) and MnSb(0001) using first-principles full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation. We considered the Mn- and anion(As or Sb)-terminated surfaces for both the MnAs(0001) and MnSb(0001) systems. The calculated magnetic moments of the surface Mn atoms for Mn-terminated MnAs(0001) and MnSb(0001) systems are much enhanced to have 3.79μB and 4.04μB, respectively, compared to the corresponding center layer values, 3.10μB and 3.32μB. The anion atoms in the Mn- and anion-terminated systems have negative magnetic moments with the values between −0.09μB and −0.18μB. The effects of surface termination and the band hybridization on the magnetism and the electronic structure are discussed with the calculated density of states.
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