DFT-FPLMTO study of electronic and magnetic structures of half-metallic antiferromagnetic complex perovskite Ba2CoWO6

• Ordered HM-AFM complex perovskite Ba2CoWO6 has been studied.
• LSDA and LSDA + U calculation methods yield half-metallic character.
• Crystal-field, spin-exchange splitting and Co2+–O–W6+ were investigated.
• The antisite amount of Co and W in Ba2CoWO6 is very small (δ ≈ 0.05).

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 Å). 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)–O2−(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 Co2+ 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.

The total densities of states of Ba2CoWO6 from LSDA and LSDA + U procedures.Figure optionsDownload as PowerPoint slide