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  • Letter

First-principles study of ferroelectricity, antiferroelectricity, and ferroelasticity in two-dimensional γ-AlOOH

Chao Liu1,2, Ruiling Gao1, Xuli Cheng1, Xiaoqing Yang1, Guanhua Qin1,3, Heng Gao1,4, Silvia Picozzi2, and Wei Ren1,3,*

  • 1Physics Department, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, International Centre of Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China
  • 2Consiglio Nazionale delle Ricerche (CNR-SPIN), Unità di Ricerca presso Terzo di Chieti, c/o Università G. D'Annunzio, I-66100 Chieti, Italy
  • 3Zhejiang Laboratory, Hangzhou 311100, China
  • 4Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials (Anhui University of Technology), Ministry of Education, Maanshan 243002, China; State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433, China; and State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China

  • *renwei@shu.edu.cn
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Phys. Rev. B 107, L121402 – Published 7 March, 2023

DOI: https://doi.org/10.1103/PhysRevB.107.L121402

Abstract

The exploration of two-dimensional (2D) ferroic materials and the investigation of ferroic couplings are highly desired in view of the design of next-generation functional devices. Herein, we report through first-principles calculations that the single-layer γ-AlOOH exhibits intrinsic ferroelectric (FE), antiferroelectric (AFE), and ferroelastic properties. The polarization and antipolarization originate from the orientational displacements of hydrogen atoms actuated by two soft phonon modes of the centrosymmetric phase. We studied a possible FE switching process and the FE-AFE transformation in the cases of monolayer and bulk, resulting in the prediction of a stable bulk AFE phase with similar energy to the FE ground state. Moreover, the γ-AlOOH monolayer shows a giant ferroelastic phase transition capable of efficiently tuning the ferroelectricity, which is able to accomplish a 90 ° switching of polarization and leads to an FE/AFE quadruple state. Our work adds a unique candidate to the family of 2D ferroics, broadening the platform for the design of ferroic-based devices.

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Phys. Rev. B 107, L121402– Published 7 March, 2023
  • Received 22 July 2022
  • Accepted 13 February 2023
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