Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides

Physical Review Materials, vol. 8

Abstract

We detail the magnetic properties of monolayer $\mathrm{Cr}{X}_{2}$ and its Janus counterparts $\mathrm{Cr}XY$ ($X,Y=\mathrm{S},\mathrm{Se},\mathrm{Te}$, with $X\ensuremath{\ne}Y$) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.

Authors 4

1. Álvaro González-García

   University of Antwerp · Universidad del Norte

   Affiliation as printed

   Department of Physics & NANOlab Center of Excellence

   Grupo de Investigación en Física Aplicada

   Universidad del Norte

   University of Antwerp

   Department of Physics & NANOlab Center of Excellence, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium

2. Cihan Bacaksız Aachen Computational Biotechnology

   RWTH Aachen University · University of Antwerp

   Affiliation as printed

   Bremen Center for Computational Material Science (BCCMS)

   Computational Biotechnology

   Department of Physics & NANOlab Center of Excellence

   RWTH Aachen University

   University of Antwerp

   Bremen Center for Computational Material Science (BCCMS), D-28359 Bremen, Germany

   Computational Biotechnology, RWTH Aachen University, Worringerweg 3, 52074 Aachen, Germany

   Department of Physics & NANOlab Center of Excellence, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium

3. Thomas Frauenheim

   Beijing Computational Science Research Center

   Affiliation as printed

   Beijing Computational Science Research Center

   Bremen Center for Computational Material Science (BCCMS)

   Shenzhen JL Computational Science and Applied Research Institute

   Beijing Computational Science Research Center, Beijing 100193, China

   Bremen Center for Computational Material Science (BCCMS), D-28359 Bremen, Germany

   Shenzhen JL Computational Science and Applied Research Institute, Shenzhen 518131, China

4. M. V. Miloševıć

   University of Antwerp · Universidade Federal de Mato Grosso

   Affiliation as printed

   Department of Physics & NANOlab Center of Excellence

   Instituto de Física

   Universidade Federal de Mato Grosso

   University of Antwerp

   Department of Physics & NANOlab Center of Excellence, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium