Reyes-Retana J A, Cervantes-Sodi F
Universidad Iberoamericana, Departamento de Física y Matemáticas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, Mexico City, 01219, México.
Sci Rep. 2016 Apr 20;6:24093. doi: 10.1038/srep24093.
Metal-dioxide &metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions". MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.
通过密度泛函理论对金属氧化物和金属二硫属化物单层进行了研究。为了精确再现过渡金属体系的电子结构，使用全相对论赝势（FRUP）考虑了自旋轨道相互作用。利用FRUP获得了MX2（M = Sc、Cr、Mn、Ni、Mo和W，X = O、S、Se和Te）的电子和自旋性质，并与标量相对论赝势（SRUP）以及现有的实验结果进行了比较。FRUP和SRUP计算之间的差异包括价带的巨大分裂、能带隙的显著减小以及半导体到金属或非磁性到磁性的“转变”。MoO2、MoS2、MoSe2、MoTe2、WO2、WS2和WSe2被提议作为自旋电子学的候选材料，而μ约为1.59 μB的CrTe2是一种有待实验探索的磁性金属。
