Ab-initio study of the beta Fe2O3 phase
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909416735899648 |
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| author | Mishra, Priyanka Autieri, Carmine |
| author_facet | Mishra, Priyanka Autieri, Carmine |
| contents | We present first-principles results on the electronic and magnetic properties of the cubic bulk $β$-phase of iron(III) oxide (Fe$_2$O$_3$). Given that all Fe-Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground state. We have analyzed the possible magnetic phases of the $β$-phase among which there are ferrimagnets, altermagnets and Kramers antiferromagnets. While the $α$-phase is an altermagnet and the $γ$-phase is a ferrimagnet, we conclude that the magnetic ground state for the bulk $β$-phase of Fe$_2$O$_3$ is a Kramers antiferromagnet, moreover, we find that close in energy there is a bulk d-wave altermagnetic phase. We report the density of states and the evolution band gap as a function of the electronic correlations, for suitable values of the Coulomb repulsion the system is a charge-transfer insulator with an indirect band gap of 1.5 eV. As the opposite to the $γ$-phase, the magnetic configuration between first-neighbor of the same kind is always antiferromagnetic while the magnetic configuration between Fe$_a$ and Fe$_b$ is ferro or antiferro. In this magnetic arrangement, first-neighbor interactions cancel out in the mean-field estimation of the Néel temperature, leaving second-neighbor magnetic exchanges as the primary contributors, resulting in a Néel temperature lower than that of other phases. Our work paves the way toward the ab initio study of nanoparticles and alloys for the $β$-phase of Fe$_2$O$_3$. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2412_03237 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ab-initio study of the beta Fe2O3 phase Mishra, Priyanka Autieri, Carmine Materials Science We present first-principles results on the electronic and magnetic properties of the cubic bulk $β$-phase of iron(III) oxide (Fe$_2$O$_3$). Given that all Fe-Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground state. We have analyzed the possible magnetic phases of the $β$-phase among which there are ferrimagnets, altermagnets and Kramers antiferromagnets. While the $α$-phase is an altermagnet and the $γ$-phase is a ferrimagnet, we conclude that the magnetic ground state for the bulk $β$-phase of Fe$_2$O$_3$ is a Kramers antiferromagnet, moreover, we find that close in energy there is a bulk d-wave altermagnetic phase. We report the density of states and the evolution band gap as a function of the electronic correlations, for suitable values of the Coulomb repulsion the system is a charge-transfer insulator with an indirect band gap of 1.5 eV. As the opposite to the $γ$-phase, the magnetic configuration between first-neighbor of the same kind is always antiferromagnetic while the magnetic configuration between Fe$_a$ and Fe$_b$ is ferro or antiferro. In this magnetic arrangement, first-neighbor interactions cancel out in the mean-field estimation of the Néel temperature, leaving second-neighbor magnetic exchanges as the primary contributors, resulting in a Néel temperature lower than that of other phases. Our work paves the way toward the ab initio study of nanoparticles and alloys for the $β$-phase of Fe$_2$O$_3$. |
| title | Ab-initio study of the beta Fe2O3 phase |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.03237 |