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Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe3

Weiwei Gao1,2, Jijun Zhao1,3,*, and James R. Chelikowsky2,4,5,†

  • 1Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024, China
  • 2Center for Computational Materials, Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA
  • 3School of Physics, Dalian University of Technology, Dalian 116024, China
  • 4Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA
  • 5McKetta Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA

  • *zhaojj@dlut.edu.cn
  • †jrc@utexas.edu

Phys. Rev. Materials 6, L101402 – Published 19 October, 2022

DOI: https://doi.org/10.1103/PhysRevMaterials.6.L101402

Abstract

Two-dimensional multiferroic materials are ideal systems for exploring new coupling mechanisms between different ferroic orders and producing novel quantum phenomena with potential applications. We employ first-principles density functional theory calculations to discover intrinsic ferroelectric and antiferroelectric phases of CrPSe3, which show ferromagnetic order and compete with the centrosymmetric phase with an antiferromagnetic order. Our analysis shows that the electrical dipoles of such type-I multiferroic phases come from the out-of-plane displacements of phosphorus ions due to the stereochemically active lone pairs. The coupling between polar and magnetic orders creates the opportunity for tuning the magnetic ground state by switching from the centrosymmetric to the ferroelectric phase using an out-of-plane electric field. In ferroelectric and antiferroelectric phases, the combination of easy-plane anisotropy and Dzyaloshinskii-Moriya interactions indicates that they can host topological magnetic vortices such as meron pairs.

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