关键词: MnTe/
晶体结构/
密度泛函理论
English Abstract
Electronic structure and magnetic properties of MnTe from first-principles calculations
Wang Bu-Sheng1,Liu Yong1,2
1.School of Science, Yanshan University, Qinhuangdao 066004, China;
2.Metastable Materials Science and Technology State Key Laboratory, Yanshan University, Qinhuangdao 066004, China
Fund Project: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).Received Date:17 October 2015
Accepted Date:07 December 2015
Published Online:05 March 2016
Abstract:Based on density functional theory (DFT) together with the projector augmented wave (PAW) 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.
Keywords: MnTe/
crystal structure/
density functional theory
