Abstract
The electronic and magnetic properties of new ordered vanadium-based double perovskite oxides Ba2VFO6 (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 2.1021 mu(B) and 3.0633 mu(B) per formula unit cell for Ba2VNbO6 and Ba2VMoO6, respectively. HM-FM nature in two compounds organizes from the ddp(pi)-superexchange interactions 3d-t(2g)(2)-O (2p)-4d-t(2g)(n) (n=0 or 1), conformity with Zener-Goodenough-Kanamori rules. (C) 2012 Elsevier Ltd. All rights reserved.