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27 July 2024 |
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From a superconductor NdNiO$_2$ to a Mott multiferroic BiNiO$_2$ | Hu Zhang
; RuiFeng Zhang
; Lulu Zhao
; Chendong Jin
; Ruqian Lian
; Peng-Lai Gong
; RuiNing Wang
; JiangLong Wang
; Xing-Qiang Shi
; | Date: |
1 Feb 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. | Source: | arXiv, 2302.00172 | Services: | Forum | Review | PDF | Favorites |
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