A half-metallic ferrimagnet of CeCu_3Cr_4O_(12) with 4f itinerant electron

摘要

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 CeCu_3Cr_4O_(12) with half-metallic behaviors using first-principles calculations. Our calculations demonstrate that CeCu_3Cr_4O_(12) is a ferrimagnet with a saturated magnetic moment of 7.00 μ_B 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 CeCu_3Cr_4O_(12) 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)+)Cu_3~(2+)Cr_4~((3.5+δ)+)O_(12)~(2-). The physical properties of the AA'_3B_4O_(12)-type perovskite CeCu_3Cr_4O_(12) revealed in this study show that this class of materials shows promise in applications of half-metals.