Electronic structure and x-ray magnetic circular dichroism in the quadruple perovskite CaCu3Re2Fe2O12
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arXiv
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866910914070970368 |
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| author | Bekenov, L. V. Mazur, D. V. Zhuravlev, B. F. Moklyak, S. V. Kucherenko, Yu. N. Antonov, V. N. |
| author_facet | Bekenov, L. V. Mazur, D. V. Zhuravlev, B. F. Moklyak, S. V. Kucherenko, Yu. N. Antonov, V. N. |
| contents | We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA+U ) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band structure method. We have calculated the x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the Cu, Fe, Re L2,3 and O K edges. The calculated results are in good agreement with experiment. We show that the GGA+U method produces better agreement with the experimental spectra if Hubbard U is applied to Cu and Fe sites. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_13660 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic structure and x-ray magnetic circular dichroism in the quadruple perovskite CaCu3Re2Fe2O12 Bekenov, L. V. Mazur, D. V. Zhuravlev, B. F. Moklyak, S. V. Kucherenko, Yu. N. Antonov, V. N. Strongly Correlated Electrons We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA+U ) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band structure method. We have calculated the x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the Cu, Fe, Re L2,3 and O K edges. The calculated results are in good agreement with experiment. We show that the GGA+U method produces better agreement with the experimental spectra if Hubbard U is applied to Cu and Fe sites. |
| title | Electronic structure and x-ray magnetic circular dichroism in the quadruple perovskite CaCu3Re2Fe2O12 |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2504.13660 |