Effects of pressure and strain on physical properties of VI3.
The van der Waals ferromagnetic material VI3is 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 VI3using 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 VI3from 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.
['Chen|Xiao-Yan|XY|0000-0001-7516-2475', 'Yin|Zhi-Bo|ZB|0000-0002-6588-974X', 'Liu|Shuang|S|', 'Long|Meng-Qiu|MQ|0000-0003-4184-9177', 'Wang|Yun-Peng|YP|0000-0002-3082-0400']
ferromagnetism insulator-to-metal transition first-principles calculation strain engineering