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From a superconductor NdNiO$_2$ to a Mott multiferroic BiNiO$_2$
- Source :
- Ferroelectrics Letters Section 2023
- Publication Year :
- 2023
-
Abstract
- 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.<br />Comment: 20 pages, 9 figures, 3 tables
Details
- Database :
- arXiv
- Journal :
- Ferroelectrics Letters Section 2023
- Publication Type :
- Report
- Accession number :
- edsarx.2302.00172
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1080/07315171.2023.2300596