Thin Solid Films, Vol.558, 241-246, 2014
Magnetic properties and half-metallic in bulk and (001) surface of Ti2MnAl Heusler alloy with Hg2CuTi-type structure
Using the first-principles projector augmented wave potential within the generalized gradient approximation, we investigate the magnetic and electronic properties in the bulk and (001) surface of the Heusler alloy Ti2MnAl with Hg2CuTi-type. For the bulk, our calculations indicate that the Heusler alloy Ti2MnAl exhibits antiferromagnetic half-metallicity at the equilibrium lattice constant. Owing to the surface effects, the half-metallicity which can be observed in bulk is destroyed in five terminations. The high spin polarization only maintains in TiMn-termination. Through further studies on the atomic magnetic moments, we find that the moment of surface Ti1 is enhanced obviously, as well as the absolute value of surface Mn atomic moment. (C) 2014 Elsevier B. V. All rights reserved.