The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study

In this paper, we conduct a theoretical study of the half-metallic properties of the bulk and the (110) and (001) surfaces of rocksalt VPo with an equilibrium lattice constant of 0.59 nm. The calculations are done using the first-principles full-potential linearized augmented plane-wave method based on the density functional theory. We show that both the (110) and (001) surfaces of rocksalt VPo preserve the bulk half-metallicity, and the atomic magnetic moments at both the (110) and (001) surfaces are increased compared to those in bulk VPo. Moreover, by calculating the relaxed surface energies, we assess the surface stability, and find that both (110) and (001) surfaces are not stable in equilibrium conditions, and non-equilibrium growth techniques are required for the realization of rocksalt VPo thin films. (C) 2012 Elsevier B.V. All rights reserved.