Electronic structure and magnetic properties of MnTe from first-principles calculations

被引：2

作者：

Wang Bu-Sheng ^{[1
]}

Liu Yong ^{[1
,2
]}

机构：

[1] Yanshan Univ, Sch Sci, Qinhuangdao 066004, Peoples R China

[2] Yanshan Univ, Metastable Mat Sci & Technol State Key Lab, Qinhuangdao 066004, Peoples R China

来源：

ACTA PHYSICA SINICA | 2016年 / 65卷 / 06期

关键词：

MnTe; crystal structure; density functional theory; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; CD1-XMNXTE; FILMS; MNSE;

D O I：

10.7498/aps.65.066101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on density functional theory together with the projector augmented wave method, we systematically investigate the structural, magnetic and electronic properties of the chalcogenide MnTe 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 MnTe 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 MnTe in RS, CC and IS structures are antiferromagnetic conductors, and MnTe in WZ, ZB and NA are antiferromagnetic semiconductors. These results provide us the possibility to apply them to the spintronics of antiferromagnetic systems.

引用

页数：6

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