From a superconductor NdNiO$_2$ to a Mott multiferroic BiNiO$_2$
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arXiv
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| Autores principales: | , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2023
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| _version_ | 1866917644135825408 |
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| author | Zhang, Hu Zhang, RuiFeng Zhao, Lulu Jin, Chendong Lian, Ruqian Gong, Peng-Lai Wang, RuiNing Wang, JiangLong Shi, Xing-Qiang |
| author_facet | Zhang, Hu Zhang, RuiFeng Zhao, Lulu Jin, Chendong Lian, Ruqian Gong, Peng-Lai Wang, RuiNing Wang, JiangLong Shi, Xing-Qiang |
| contents | Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO$_2$, we predict a material BiNiO$_2$ that provides an opportunity to study the intertwined ferroelectricity, metallicity, and magnetism in a crystal with very simple atomic structures. There is a ferroelectric structural transition from the nonpolar phase with the P4/mmm space group to the polar phase with the P4mm space group, which is driven by the lone pair on Bi. Calculations based on the Heyd-Scuseria-Ernzerhof hybrid density functional reveal that both the nonmagnetic and ferromagnetic states are metallic for nonpolar and polar phases, while the lowest energy ground-state for polar BiNiO$_2$ is a Hubbard Mott insulator with the G-type antiferromagnetic spin configurations. As a ferroelectric material with an electric polarization of 0.49 C/m2, it may be possible to control the magnetic order in BiNiO$_2$ by an applied electric field. The replacement of Nd by Bi serves as a connecting link between a high-temperature superconductor and a Mott multiferroic. Our work supports a route towards strongly correlated ferroelectrics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2302_00172 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | From a superconductor NdNiO$_2$ to a Mott multiferroic BiNiO$_2$ Zhang, Hu Zhang, RuiFeng Zhao, Lulu Jin, Chendong Lian, Ruqian Gong, Peng-Lai Wang, RuiNing Wang, JiangLong Shi, Xing-Qiang Strongly Correlated Electrons Materials Science Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO$_2$, we predict a material BiNiO$_2$ that provides an opportunity to study the intertwined ferroelectricity, metallicity, and magnetism in a crystal with very simple atomic structures. There is a ferroelectric structural transition from the nonpolar phase with the P4/mmm space group to the polar phase with the P4mm space group, which is driven by the lone pair on Bi. Calculations based on the Heyd-Scuseria-Ernzerhof hybrid density functional reveal that both the nonmagnetic and ferromagnetic states are metallic for nonpolar and polar phases, while the lowest energy ground-state for polar BiNiO$_2$ is a Hubbard Mott insulator with the G-type antiferromagnetic spin configurations. As a ferroelectric material with an electric polarization of 0.49 C/m2, it may be possible to control the magnetic order in BiNiO$_2$ by an applied electric field. The replacement of Nd by Bi serves as a connecting link between a high-temperature superconductor and a Mott multiferroic. Our work supports a route towards strongly correlated ferroelectrics. |
| title | From a superconductor NdNiO$_2$ to a Mott multiferroic BiNiO$_2$ |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2302.00172 |