Promising half-metallic ferromagnetism in double perovskites Ba2VTO6 (T=Nb and Mo): Ab-initio LMTO-ASA investigations

Abstract

The electronic and magnetic properties of new ordered vanadium-based double perovskite oxides Ba2VTO6 (T=Nb and Mo) have been investigated using the ab-initio linear muffin-tin orbitals method with the atomic-sphere approximation (LMTO-ASA). The calculations performed by using the local spin-density approximation with on-site Coulomb interaction (LSDA+U) style. The self-consistent band structure calculations predict half-metallic ferromagnetic (HM-FM) ground states with total spin magnetic moments of 2.1021μB and 3.0633μB per formula unit cell for Ba2VNbO6 and Ba2VMoO6, respectively. HM-FM nature in two compounds organizes from the ddpπ-superexchange interactions 3d-t2g2–O (2p)–4d-t2gn (n=0 or 1), conformity with Zener–Goodenough–Kanamori rules.