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Can the Highly Symmetric SU(4) Spin—Orbital Model Be Realized in α-ZrCl3?

  • Condensed Matter
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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.

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Acknowledgments

S. Streltsov is grateful to A. Gubkin for help with analysis of structural data in [9], to H. Jeschke for consultations on the crystal optimization of α-RuCl3 and especially to G. Jackeli and D.I. Khomskii for various stimulating discussions on spin-orbital physics.

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Authors and Affiliations

  1. Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620041, Russia

    A. V. Ushakov, I. V. Solovyev & S. V. Streltsov

  2. Ural Federal University, Yekaterinburg, 620002, Russia

    I. V. Solovyev & S. V. Streltsov

  3. International Center for Materials Nanoarchitectonics, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan

    I. V. Solovyev

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  1. A. V. Ushakov
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  2. I. V. Solovyev
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  3. S. V. Streltsov
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Correspondence to S. V. Streltsov.

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Funding

This work was supported by the Russian Science Foundation, project no. 20-62-46047.

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Ushakov, A.V., Solovyev, I.V. & Streltsov, S.V. Can the Highly Symmetric SU(4) Spin—Orbital Model Be Realized in α-ZrCl3?. Jetp Lett. 112, 642–646 (2020). https://doi.org/10.1134/S002136402022004X

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