A half-metallic ferrimagnet of CeCu3Cr4O12 with 4f itinerant electron.

Half-metals have drawn extensive interest due to their unique electronic structure and wide application in spintronics. We report an A-site-ordered quadruple perovskite CeCu3Cr4O12 with half-metallic behaviors using first-principles calculations. Our calculations demonstrate that CeCu3Cr4O12 is a ferrimagnet with a saturated magnetic moment of 7.00 μB f.u.–1. Effective ferrimagnetic interactions are generated from the antiparallel spin arrangement between the A′-site Cu and B-site Cr. The electronic structure analyses reveal that CeCu3Cr4O12 exhibits half-metal performance, which can be attributed to the mixed-valence of B-site Cr. More importantly, a small amount of 4f itinerant electrons are located on the A-site Ce, i.e., both itinerant electron magnetism and localized magnetic moments are observed in the theoretical calculations. The charge distribution in this system is confirmed to be Ce(4−δ)+Cu2+3Cr(3.5+δ)+4O2−12. The physical properties of the AA′3B4O12-type perovskite CeCu3Cr4O12 revealed in this study show that this class of materials shows promise in applications of half-metals. [ABSTRACT FROM AUTHOR]