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Title: Can the Highly Symmetric SU(4) Spin—Orbital Model Be Realized in α-ZrCl3?
Authors: Ushakov, A. V.
Solovyev, I. V.
Streltsov, S. V.
Issue Date: 2020
Publisher: Pleiades journals
Citation: Ushakov A. V. Can the Highly Symmetric SU(4) Spin—Orbital Model Be Realized in α-ZrCl3? / A. V. Ushakov, I. V. Solovyev, S. V. Streltsov. — DOI 10.1134/S002136402022004X // JETP Letters. — 2020. — Vol. 112. — Iss. 10. — P. 642-646.
Abstract: We study physical properties of layered α-ZrCl3 as a potential candidate for the physical realization of the SU(4) spin—orbital model. Both DFT and DFT + U + SOC calculations show that this material most probably dimerizes at normal conditions. Therefore, it is unlikely that the symmetric SU(4) model can be used for description of magnetic properties of α-ZrCl3 at low temperatures. In the dimerized structure electrons occupy molecular orbitals formed by the xy orbitals. One might expect a nonmagnetic ground state in this case. Interestingly the energy difference between various dimer packings is rather small and thus dimers may start to flow over the lattice as they do in Li2RuO3. © 2020, Pleiades Publishing, Inc.
Access: info:eu-repo/semantics/openAccess
RSCI ID: 45185728
SCOPUS ID: 85096134497
PURE ID: 20891272
ISSN: 213640
DOI: 10.1134/S002136402022004X
metadata.dc.description.sponsorship: This work was supported by the Russian Science Foundation through RSF 20-62-46047 research grant.
RSCF project card: 20-62-46047
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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