Chernov Evgenii D, Lukoyanov Alexey V
M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620108 Ekaterinburg, Russia.
Materials (Basel). 2025 Jun 4;18(11):2637. doi: 10.3390/ma18112637.
In this article, we present the results of the first-principles study of altermagnet MnTe crystallized in the hexagonal-type crystal structure. Our theoretical calculations have been performed within density functional theory (DFT) and demonstrated that the altermagnetic phase of MnTe has the lowest total energy corresponding to the stable ground state. The calculations carried out accounting for electronic correlations in DFT+U resulted in significant changes in the electronic structure, as well as magnetic properties of altermagnet MnTe and the increased bandgap. In additional calculations with spin-orbit coupling and electronic correlations (DFT+U+SO), we showed that the bandgap is less than in the DFT+U calculations, but the electronic structure did not change noticeably. In addition, the investigated pressure effects for the compound under study revealed an insulator to metal transition under pressure for the hexagonal-type crystal structure. An experimental finding of a metallic state can be complicated by structural transitions into other phases, not considered in our study, which can occur at high pressures. Experimental measurements for MnTe above 40 GPa are required.
在本文中，我们展示了在六方晶型晶体结构中结晶的交替磁体MnTe的第一性原理研究结果。我们的理论计算是在密度泛函理论（DFT）框架内进行的，结果表明MnTe的交替磁相具有对应于稳定基态的最低总能量。考虑DFT+U中的电子相关性进行的计算导致电子结构以及交替磁体MnTe的磁性发生显著变化，并且带隙增大。在包含自旋轨道耦合和电子相关性的额外计算（DFT+U+SO）中，我们表明带隙小于DFT+U计算中的值，但电子结构没有明显变化。此外，对所研究化合物的压力效应研究表明，对于六方晶型晶体结构，在压力下会发生从绝缘体到金属的转变。在高压下可能会发生未在我们研究中考虑的向其他相的结构转变，这可能会使金属态的实验发现变得复杂。需要对高于40 GPa的MnTe进行实验测量。
