Effects of pressure and strain on physical properties of VI3
- 6 September 2021
- journal article
- research article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 33 (48), 485402
- https://doi.org/10.1088/1361-648x/ac23fc
Abstract
The van der Waals ferromagnetic material VI3 is a magnetic Mott insulator. In this work, we investigate the effects of isotropic and anisotropic pressure on the atomic structure and the electronic structure of VI3 using the first-principles method. The in-plane strain induces structural distortion and breaks the three-fold rotational symmetry of the lattice. Both the in-plane and out-of-plane strain widen the conduction and the valence bands, reduce the energy band gap and drive VI3 from a semiconductor to a three-dimensional metal. The structural distortion is not the cause of insulator-to-metal transition. Calculations of the magnetocrystalline anisotropy energy indicate an easy-axis to easy-plane transition when the pressure is higher than 2 GPa. The ferromagnetic Curie temperature falls from 63 K at 0 GPa to 25 K at 6 GPa.Keywords
Funding Information
- National Natural Science Foundation of China (12004439)
- Fundamental Research Funds for Central Universities of the Central South University (2021zzts0516)
- Natural Science Foundation of Hunan Province (2018JJ2481)
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