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Spin-lattice couplings in two-dimensional CrI3 from first-principles computations
KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics.ORCID iD: 0000-0002-3980-9208
Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC. NORDITA, Hannes Alfvens Vag 12, SE-10691 Stockholm, Sweden.;Stockholm Univ, Hannes Alfvens Vag 12, SE-10691 Stockholm, Sweden..ORCID iD: 0000-0003-0210-4340
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2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 105, no 10, article id 104418Article in journal (Refereed) Published
Abstract [en]

Since thermal fluctuations become more important as dimensions shrink, it is expected that low-dimensional magnets are more sensitive to atomic displacement and phonons than bulk systems are. Here we present a fully relativistic first-principles study on the spin-lattice coupling, i.e., how the magnetic interactions depend on atomic displacement, of the prototypical two-dimensional ferromagnet CrI3. We extract an effective measure of the spin-lattice coupling in CrI3, which is up to ten times larger than what is found for bcc Fe. The magnetic exchange interactions, including Heisenberg and relativistic Dzyaloshinskii-Moriya interactions, are sensitive both to the in-plane motion of Cr atoms and out-of-plane motion of ligand atoms. We find that significant magnetic pair interactions change sign from ferromagnetic (FM) to antiferromagnetic (AFM) for atomic displacements larger than 0.16 (0.18) angstrom for Cr (I) atoms. We explain the observed strong spin-lattice coupling by analyzing the orbital decomposition of isotropic exchange interactions, involving different crystal-field-split Cr-3d orbitals. The competition between the AFM t(2g)-t(2g) and FM t(2g)-e(g) contributions depends on the bond angle formed by Cr and I atoms as well as Cr-Cr distance. In particular, if a Cr atom is displaced, the FM-AFM sign changes when the I-Cr-I bond angle approaches 90 degrees. The obtained spin-lattice coupling constants, along with the microscopic orbital analysis, can act as a guiding principle for further studies of the thermodynamic properties and combined magnon-phonon excitations in two-dimensional magnets.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2022. Vol. 105, no 10, article id 104418
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-313711DOI: 10.1103/PhysRevB.105.104418ISI: 000800750800002Scopus ID: 2-s2.0-85126926112OAI: oai:DiVA.org:kth-313711DiVA, id: diva2:1667236
Note

QC 20220610

Available from: 2022-06-10 Created: 2022-06-10 Last updated: 2022-06-25Bibliographically approved

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Sadhukhan, BanasreeHellsvik, JohanDelin, Anna

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Materials and NanophysicsCentre for High Performance Computing, PDCSeRC - Swedish e-Science Research Centre
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Physical Review B
Condensed Matter Physics

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