First-principles study on the (111) surface of half-metallic rocksalt VPo

In this work, we have probed the structural, electronic, and magnetic properties of the (111) surface of rocksalt (RS) VPo. The first-principles full-potential linearized augmented plane-wave method is used. Bulk VPo is found to be a half-metallic ferromagnet at equilibrium lattice constant (0.59 nm) with a total spin magnetic moment of 3.0 μB per formula unit. At the same equilibrium lattice constant, the V-terminated (111) surface preserves the half-metallic characteristics of the bulk VPo, however, the surface states destroy the gap in the minority spin band of the Po-terminated (111) surface. We also discuss the surface stability.

► The bulk half-metallicity of VPo with rocksalt structure.
► The surface stability of rocksalt VPo (111) surface.
► The half-metallicity is preserved at the V-terminated (111) surface.