We theoretically investigated the electronic structures of double-perovskite BiPbBB′O6 by first-principles density functional calculation with generalized gradient approximation (GGA). These structures were fully optimized to yield half-metallic (HM) antiferromagnetic (AFM) materials. Among previously proposed HM-AFM materials, BB′ = VRu, VOs, MoRe, MoTc, WTc, and WRe were selected. Of the six BiPbBB′O6 candidates, BiPbVRuO6 and BiPbVOsO6 with  (P4mm) and  (P4/nmm) stacked structures exhibited HM-AFM properties. The HM-AFM properties remained after GGA+U calculations, which were conducted to include on-site Coulomb interaction. We also explained that both the HM and AFM properties in the  and  structures mainly arise from the double exchange between neighboring transition-metal atoms via the mediating intra O atom.
ASJC Scopus subject areas
- Physics and Astronomy(all)