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

Gao, Weiwei; Zhao, Jijun; Chelikowsky, James R.

doi:10.1103/physrevmaterials.6.l101402

Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe 3

Journal Article · Wed Oct 19 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.l101402· OSTI ID:2423048

Gao, Weiwei ^[1]; Zhao, Jijun ^[2]; ^[3]

Dalian Univ. of Technology (China); Univ. of Texas, Austin, TX (United States)
Dalian Univ. of Technology (China)
Univ. of Texas, Austin, TX (United States)

Two-dimensional multiferroic materials are ideal systems for exploring new coupling mechanisms between different ferroic orders and producing novel quantum phenomena with potential applications. Here we employ first-principles density functional theory calculations to discover intrinsic ferroelectric and antiferroelectric phases of Cr⁢P⁢Se₃, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2423048

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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