From NdNiO₂ to a Mott Multiferroic BiNiO₂

Abstract

Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO₂ reduced from NdNiO₃ in experiments, we predict a Mott multiferroic BiNiO₂ that may be obtained from BiNiO₃. There is a ferroelectric structural transition for BiNiO₂ from the nonpolar phase to the polar phase with the P4mm space group, which is driven by the lone pair on Bi. The lowest energy ground-state for polar BiNiO₂ is a Hubbard Mott insulator with the G-type antiferromagnetic spin configurations. The replacement of Nd by Bi serves as a connecting link between a parent compound of high-temperature superconductor and a Mott multiferroic.

Keywords:

• Mott multiferroics
• antiferromagnetic order
• ferroelectric structural transitions

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the Advanced Talents Incubation Program of the Hebei University (Grants No. 521000981423, No. 521000981394, No. 521000981395, and No. 521000981390), the Natural Science Foundation of Hebei Province of China (Grants No. A2021201001 and No. A2021201008), the National Natural Science Foundation of China (Grants No. 12104124 and No. 12274111), Scientific Research and Innovation Team of Hebei University (No. IT2023B03), and the high-performance computing center of Hebei University.