A cluster calculation investigation of A- and B-sites-ordered perovskite oxide CaCu3Fe2Os2O12

doi:10.1088/1674-1056/ae1204

中国物理B ›› 2026, Vol. 35 ›› Issue (8): 87501-087501.doi: 10.1088/1674-1056/ae1204

A cluster calculation investigation of A- and B-sites-ordered perovskite oxide CaCu₃Fe₂Os₂O₁₂

Xiao Wang(王潇)^1,2,†, Stefano Agrestini³, Arata Tanaka⁴, Zhiwei Hu(胡志伟)^5,‡, and Youwen Long(龙有文)^2,§

1 Institute of Quantum Materials and Physics, Henan Academy of Sciences, Zhengzhou 450046, China;
2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3 Diamond Light Source, Harwell Campus, Didcot, OX11 0DE, UK;
4 Quantum Matter Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Higashi-Hiroshima 739-8530, Japan;
5 Max Planck Institute for Chemical Physics of Solids, Dresden 01187, Germany

收稿日期:2025-08-12 修回日期:2025-09-23 接受日期:2025-10-11 发布日期:2026-08-06
通讯作者: Xiao Wang, Zhiwei Hu, Youwen Long E-mail:xwang@hnas.ac.cn;zhiwei.hu@cpfs.mpg.de;ywlong@iphy.ac.cn
基金资助:
Project supported by the High-Level Talent Research Start-Up Project Funding of Henan Academy of Sciences (Grant No. 20251827005), the National Key Research and Development Program of China (Grant No. 2021YFA1400300), and the National Natural Science Foundation of China (Grant Nos. 12425403, 12304159, and 12261131499). The research in Dresden was partially supported by the DFG through SFB 1143.

A cluster calculation investigation of A- and B-sites-ordered perovskite oxide CaCu₃Fe₂Os₂O₁₂

Xiao Wang(王潇)^1,2,†, Stefano Agrestini³, Arata Tanaka⁴, Zhiwei Hu(胡志伟)^5,‡, and Youwen Long(龙有文)^2,§

1 Institute of Quantum Materials and Physics, Henan Academy of Sciences, Zhengzhou 450046, China;
2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3 Diamond Light Source, Harwell Campus, Didcot, OX11 0DE, UK;
4 Quantum Matter Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Higashi-Hiroshima 739-8530, Japan;
5 Max Planck Institute for Chemical Physics of Solids, Dresden 01187, Germany

Received:2025-08-12 Revised:2025-09-23 Accepted:2025-10-11 Published:2026-08-06
Contact: Xiao Wang, Zhiwei Hu, Youwen Long E-mail:xwang@hnas.ac.cn;zhiwei.hu@cpfs.mpg.de;ywlong@iphy.ac.cn
Supported by:
Project supported by the High-Level Talent Research Start-Up Project Funding of Henan Academy of Sciences (Grant No. 20251827005), the National Key Research and Development Program of China (Grant No. 2021YFA1400300), and the National Natural Science Foundation of China (Grant Nos. 12425403, 12304159, and 12261131499). The research in Dresden was partially supported by the DFG through SFB 1143.

摘要/Abstract

摘要： 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$_{\rm 2g}$ orbital exhibits a large orbital moment on account of the mixing of t$_{\rm 2g}$ and e$_{\rm g}$ 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 $10Dq$, 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.

关键词: cluster calculation, x-ray magnetic circular dichroism, spin-orbit coupling, crystal field

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$_{\rm 2g}$ orbital exhibits a large orbital moment on account of the mixing of t$_{\rm 2g}$ and e$_{\rm g}$ 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 $10Dq$, 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.

Key words: cluster calculation, x-ray magnetic circular dichroism, spin-orbit coupling, crystal field

中图分类号: (Crystal-field theory and spin Hamiltonians)

75.10.Dg

75.70.Tj (Spin-orbit effects) 87.64.ku (Magnetic circular dichroism) 31.15.am (Relativistic configuration interaction (CI) and many-body perturbation calculations)

Xiao Wang(王潇), Stefano Agrestini, Arata Tanaka, Zhiwei Hu(胡志伟), and Youwen Long(龙有文). A cluster calculation investigation of A- and B-sites-ordered perovskite oxide CaCu₃Fe₂Os₂O₁₂[J]. 中国物理B, 2026, 35(8): 87501-087501.

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A cluster calculation investigation of A- and B-sites-ordered perovskite oxide CaCu₃Fe₂Os₂O₁₂

A cluster calculation investigation of A- and B-sites-ordered perovskite oxide CaCu₃Fe₂Os₂O₁₂

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