Magnetic properties and regulation of layered material MnSiTe3

Two-dimensional (2D) magnetic materials possess a significant potential in non-volatile information storage and logic devices. MnSiTe3 has been an outstanding candidate for permanent magnet due to its remarkable Curie temperature and large coercivity. However, the physical mechanisms on regulation of the important magnetic properties such as magnetic anisotropy and the exceptionally high Curie temperature in MnSiTe3 are still rarely studied. In this work, we investigated the electronic structure and magnetic properties of MnSiTe3 using different forms of strongly correlated electron functionals. The results indicate that the strongly constrained and appropriately normed (SCAN) functional can effectively capture the strong electron correlations presented in this system. Notably, the magnetic anisotropy energy can be greatly enhanced with a large value of 35.64 meV/unit by using SCAN functional, which is consistent with its exceptionally high Curie temperature. Furthermore, we studied the effect of hydrostatic pressure on the magnetic properties of MnSiTe3. Our calculations reveal that the ferromagnetism of MnSiTe3 initially increases and then decreases by applying a small pressure. We predict that the magnetism may vanish under a critical pressure around 40 GPa with the emergence of lattice instability. These findings reveal the magnetic characteristics of MnSiTe3 and highlight its potential for future applications in magnetic devices.