MnTe电子结构和磁性的第一性原理研究

Electronic structure and magnetic properties of Mn Te from first-principles calculations

采用基于密度泛函理论的赝势投影缀加波方法,对六种典型的二元晶体结构Rocksalt(RS),Cesiunchloride(CC),Zinc-blende(ZB),Wurtzite(WZ),Iron-silicide(IS)和Nickel-Arsenide(NA)的MnTe进行了计算研究.通过比较六种结构的结合能,确定了MnTe的基态结构是反铁磁的NA结构.研究了这六种结构MnTe的电子结构、磁性,并用Birch-Murnaghan状态方程拟合求得了各相结构的体弹性模量和相变压.电子态密度表明,RS,CC和IS结构的MnTe为反铁磁导体,ZB,WZ和NA结构的MnTe均为反铁磁半导体.

Based on density functional theory together with the projector augmented wave method, we systematically investigate the structural, magnetic and electronic properties of the chalcogenide Mn Te in six competing structures： rocksalt（RS）, cesiun-chloride（CC）, zinc-blende（ZB）, wurtzite（WZ）, iron-silicide（IS） and nickel-arsenide（NA）. The ground state of Mn Te is completely determined. And the structural parameters, magnetic properties, bulk modulus, phase transition pressure, and the density of states are studied, too. The density of states shows that Mn Te in RS, CC and IS structures are antiferromagnetic conductors, and Mn Te in WZ, ZB and NA are antiferromagnetic semiconductors.These results provide us the possibility to apply them to the spintronics of antiferromagnetic systems.