铁电性
之字形的
单层
过渡金属
材料科学
凝聚态物理
金属
离子
结晶学
四方晶系
物理
晶体结构
纳米技术
化学
电介质
量子力学
生物化学
光电子学
催化作用
冶金
数学
几何学
作者
E. Bruyer,Domenico Di Sante,Paolo Barone,Alessandro Stroppa,Myung‐Hwan Whangbo,Silvia Picozzi
出处
期刊:Physical review
日期:2016-11-03
卷期号:94 (19)
被引量:84
标识
DOI:10.1103/physrevb.94.195402
摘要
First-principles calculations were carried out to explore the possible coupling between spin-polarized electronic states and ferroelectric polarization in monolayers of transition-metal dichalcogenides $M{X}_{2}$ ($M=\mathrm{Mo},\mathrm{W};X=\mathrm{S},\mathrm{Se},\mathrm{Te})$ with distorted octahedrally coordinated $1T$ structures. For ${d}^{2}$ metal ions, two competing metal clustering effects can take place, where metal ions are arranged in trimers or zigzag chains. Among these, the former structural distortion comes along with an improper ferroelectric phase which persists in the monolayer limit. Switchable Rashba-like spin-polarization features are predicted in the trimerized polytype, which can be permanently tuned by acting on its ferroelectric properties. The polar trimerized structure is found to be stable for $1T\ensuremath{-}{\mathrm{MoS}}_{2}$ only, while the nonpolar polytype with zigzag metal clustering is predicted to stabilize for other transition-metal dichalcogenides with ${d}^{2}$ metal ions.
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