Work

A cluster calculation investigation of A - and B -sites-ordered perovskite oxide CaCu 3 Fe 2 Os 2 O 12

Year: 2025

Type: article

Abstract: Taking the quadruple perovskite oxide CaCu 3 Fe 2 Os 2 O 12 as an example, by performing both experimental sum rules and theoretical configuration interaction cluster calculations, we have investigated the spin and orbital configurations of all the transition metal cations, Cu, Fe, and Os, as well as their local microscopic physical parameters of crystal field, spin–orbit coupling (SOC), Coulomb potential, and hybridization. Specifically, we found that Os 5+ (5d 3 ) with a half-filled t 2g orbital exhibits a large orbital moment on account of the mixing of t 2g and e g orbitals, which can be ascribed to the strong SOC of the 5d elements. On the other hand, SOC of the Cu 2+ (3d 9 ) is markedly reduced, but is still nonnegligible compared to the crystal field 10 Dq , leading to a finite orbital moment of Cu 2+ . This work provides a microscopic and element-selective perspective of the local environment of magnetic cations in complex compounds.

Source: Chinese Physics B

DOI: 10.1088/1674-1056/ae1204

Authors: Xiao 潇 Wang 王, Stefano Agrestini, Arata Tanaka, Zhiwei 志伟 Hu 胡, Youwen 有文 Long 龙