From a superconductor NdNiO$_2$ to a Mott multiferroic BiNiO$_2$
| Autor: | Zhang, Hu, Zhang, RuiFeng, Zhao, Lulu, Jin, Chendong, Lian, Ruqian, Gong, Peng-Lai, Wang, RuiNing, Wang, JiangLong, Shi, Xing-Qiang |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Ferroelectrics Letters Section 2023 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1080/07315171.2023.2300596 |
| Popis: | 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. Comment: 20 pages, 9 figures, 3 tables |
| Databáze: | arXiv |
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