First-principles study of structural, electronic and magnetic properties at the \ce{(0001)Cr2O3-(111)Pt} interface
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909195457003520 |
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| author | Reher, Marlies Spaldin, Nicola A. Weber, Sophie F. |
| author_facet | Reher, Marlies Spaldin, Nicola A. Weber, Sophie F. |
| contents | We perform first-principles density functional calculations to elucidate structural, electronic and magnetic properties at the interface of \ce{(0001)Cr2O3-(111)Pt} bilayers. This investigation is motivated by the fact that, despite the promise of \ce{Cr2O3-Pt} heterostructures in a variety of antiferromagnetic spintronic applications, many key structural, electronic, and magnetic properties at the \ce{Cr2O3-Pt} interface are poorly understood. We first analyze all inequivalent lateral interface alignments to determine the lowest energy interfacial structure. For all lateral alignments including the lowest-energy one, we observe an accumulation of electrons at the interface between \ce{Cr2O3} and Pt. We find an unexpected reversal of the magnetic moments of the interface Cr ions in the presence of Pt compared to surface Cr moments in vacuum-terminated \ce{(0001)Cr2O3}. We also find that the heterostructure exhibits a magnetic proximity effect in the first three Pt layers at the interface with \ce{Cr2O3}, providing a mechanism by which the anomalous Hall effect can occur in \ce{(0001)Cr2O3-(111)Pt} bilayers. Our results provide the basis for a more nuanced interpretation of magnetotransport experiments on \ce{(0001)Cr2O3-(111)Pt} bilayers and should inform future development of improved antiferromagnetic spintronic devices based on the \ce{Cr2O3-Pt} material system. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2405_05020 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles study of structural, electronic and magnetic properties at the \ce{(0001)Cr2O3-(111)Pt} interface Reher, Marlies Spaldin, Nicola A. Weber, Sophie F. Materials Science We perform first-principles density functional calculations to elucidate structural, electronic and magnetic properties at the interface of \ce{(0001)Cr2O3-(111)Pt} bilayers. This investigation is motivated by the fact that, despite the promise of \ce{Cr2O3-Pt} heterostructures in a variety of antiferromagnetic spintronic applications, many key structural, electronic, and magnetic properties at the \ce{Cr2O3-Pt} interface are poorly understood. We first analyze all inequivalent lateral interface alignments to determine the lowest energy interfacial structure. For all lateral alignments including the lowest-energy one, we observe an accumulation of electrons at the interface between \ce{Cr2O3} and Pt. We find an unexpected reversal of the magnetic moments of the interface Cr ions in the presence of Pt compared to surface Cr moments in vacuum-terminated \ce{(0001)Cr2O3}. We also find that the heterostructure exhibits a magnetic proximity effect in the first three Pt layers at the interface with \ce{Cr2O3}, providing a mechanism by which the anomalous Hall effect can occur in \ce{(0001)Cr2O3-(111)Pt} bilayers. Our results provide the basis for a more nuanced interpretation of magnetotransport experiments on \ce{(0001)Cr2O3-(111)Pt} bilayers and should inform future development of improved antiferromagnetic spintronic devices based on the \ce{Cr2O3-Pt} material system. |
| title | First-principles study of structural, electronic and magnetic properties at the \ce{(0001)Cr2O3-(111)Pt} interface |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.05020 |