Abstract
The ordered complex perovskite Ba2CoWO6 has been studied for the first time by employing both the local spin density approximation (LSDA) and LSDA + U procedure. The crystal structure of Ba2CoWO6 is found to be face-centered cubic (Fm-3m space group) with rock-salt-type cation ordering and lattice constant of (a = 8.031 angstrom). A detailed study on the electronic and magnetic structures of Ba2CoWO6 has been carried out by using the density functional theory (DFT). Moreover, the crystal-field and spin-exchange splitting together with the [-O2-(2p)-Co2+(3d)-O-2(-)(2p)-W6+(5d)-O2-(2p)-] hybridization have been investigated by means of total and partial density of states (DOS). The 3d electron-electron correlation between Co(2+ )ions has a great significance to the electronic structure and leads to half-metallic behavior. The theoretical results in this study are in favorable agreement with the previous experimental studies. (C) 2014 The Author. Published by Elsevier B.V.