物理学报2016，Vol.65Issue(6)：242-247,6.DOI:10.7498/aps.65.066101
MnTe电子结构和磁性的第一性原理研究∗
Electronic structure and magnetic prop erties of MnTe from first-principles calculations
摘要
Abstract
Based on density functional theory together with the projector augmented wave method, we systematically inves-tigate 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.关键词
MnTe/晶体结构/密度泛函理论Key words
MnTe/crystal structure/density functional theory引用本文复制引用
王步升,刘永..MnTe电子结构和磁性的第一性原理研究∗[J].物理学报,2016,65(6):242-247,6.基金项目
河北省教育厅自然科学研究重点项目(批准号：ZD2014015)和河北省自然科学基金(批准号：A2015203021)资助的课题.* Research supported by the Key Project of Education Department of Hebei Province, China (Grant No. ZD2014015), and the Natural Science Foundation of Hebei Province, China (Grant No. A2015203021) （批准号：ZD2014015）
