First-principles study on the magnetic and electronic properties of quadruple perovskite CeCu3Co4O12.

H. P. Li and A. Sun performed the calculations and wrote the paper. Z. Y. Zhang and B. C. Guo carried out the draft preparation, H. B. Ji discussed the results. Y. Tian directed the entire study. All authors read and commented on the paper. [Display omitted] • CeCu 3 Co 4 O 12 is an antiferromagnetic semiconductor. • The chemical combination is confirmed to be Ce4+Cu2.67+ 3 Co3+ 4 O2- 12. • The magnetic interaction generates from the A-type antiferromagnetic coupling of A′-site Cu. • The B-site Co3+ with 3d6 (t 2g 6e g 0) electronic configuration is nonmagnetic in the low-spin state. We used the first-principles calculations to investigate the magnetic structure and electronic properties of quadruple perovskite CeCu 3 Co 4 O 12. Our calculations demonstrate that CeCu 3 Co 4 O 12 is an antiferromagnetic semiconductor, in which the A′-site Cu plays a decisive role in magnetic properties. The chemical combination is proved to be Ce4+Cu2.67+ 3 Co3+ 4 O2- 12. The mixed-valence Cu2.67+ at A′-site shows A-type antiferromagnetic coupling, whereas the B-site Co3+ with 3d6 (t 2g 6e g 0) electronic configuration is nonmagnetic in the low-spin state. Moreover, the spin-orbital coupling (SOC) effect does not alter the semiconducting performance of CeCu 3 Co 4 O 12 , although the bandgap is sharply reduced when SOC effect was taken into consideration. [ABSTRACT FROM AUTHOR]