High-temperature magnetically topological candidate material Mn₃Bi₂Te₆

The Mn-Bi-Te family displaying magnetism and non-trivial topological properties has received extensive attention. Here, we predict that the antiferromagnetic structure of Mn3Bi2Te6 with three MnTe layers is energetically stable and the magnetic energy difference of Mn-Mn is enhanced four times compared with that in the single MnTe layer of MnBi2Te4. The predicted N & eacute;el transition point is raised to 102.5 K, surpassing the temperature of liquid nitrogen. The topological properties show that with the variation of the MnTe layer from a single layer to three layers, the system transforms from a non-trivial topological phase to a trivial topological phase. Interestingly, the ferromagnetic state of Mn3Bi2Te6 is a topological semimetal and it exhibits a topological transition from trivial to non-trivial induced by the magnetic transition. Our results enrich the Mn-Bi-Te family system, offer a new platform for studying topological phase transitions, and pave a new way to improve the working temperature of magnetically topological devices.