The electronic structure and magnetic properties of BiPbCrCuO6 double perovskite are investigated based on first-principles density functional calculations with generalized gradient approximation (GGA) and GGA incorporated with Coulomb correlation interaction U (GGA + U). The results suggest the half-metallic (HM) and antiferromagnetic (AFM) properties of BiPbCrCuO6 double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr5+(t2g1 ) and Cu2+(t2g3 2g3 eg2 eg ) via the intermediate O2-(2s22p6)ion.
ASJC Scopus subject areas
- 物理與天文學 (全部)