Effect of strain on the magnetic states of transition-metal atoms doped monolayer WS2
Effect of strain on the magnetic states of transition-metal atoms doped monolayer WS2
复制标题
应变对过渡金属原子掺杂单层WS2磁态的影响
DOI：
10.1016/j.commatsci.2016.02.003
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发表时间：
2016-05
影响因子：
3.3
通讯作者：
Zhang Han
中科院分区：
文献类型：
--
作者：
Yang Yi;Fan Xiao-Li;Zhang Han
通过第一性原理计算，研究了过渡金属原子掺杂和弹性应变对单层WS2磁性的影响。首先，我们研究了一系列3d过渡金属原子(从Sc到Zn)掺杂的单层WS2的磁性。我们的计算表明，从Sc到Cr的过渡金属原子的掺杂导致了非磁性状态，而Mn、Fe、Co、Ni、Cu和Zn的掺杂可以在WS2单层中诱导磁性。Tm原子的局域非成键3d电子导致了磁矩的形成。同时，我们的计算表明，弹性应变可以用来控制TM-3D轨道的自旋极化。Fe和Co掺杂的WS2单层薄膜的磁矩随拉应变的增大而增大，而Mn、Ni、Cu、Zn掺杂的WS2单层薄膜的磁矩随拉应变的增大而先增大后减小。另一方面，Fe、Co、Mn、Ni、Cu和Zn掺杂的WS2单层薄膜的磁矩随着压应变的增加而减小。而Sc、Ti、V和Cr掺杂的WS2单层薄膜的磁矩保持在0μB，与拉应变和压应变无关。
The effects of transition-metal atoms doping and elastic strain on the magnetic properties of monolayer WS2are investigated by the first-principles calculation. Firstly, we investigate the magnetic properties of a series of 3d transition-metal atoms (from Sc to Zn) doped monolayer WS2. Our calculations show that doping of transition-metal atoms from Sc to Cr results in nonmagnetic states, while Mn, Fe, Co, Ni, Cu and Zn doping can induce magnetism in WS2monolayer. The localized nonbonding 3d electrons of TM atoms lead to the formation of magnetic moments. Meanwhile, our calculations indicate that the elastic strain can be used to manipulate the spin polarization of TM-3d orbital. Specifically, the magnetic moment of Fe and Co-doped monolayer WS2increase with the increase of tensile strain, while the magnetic moment of Mn, Ni, Cu and Zn-doped WS2monolayer initially increase and then decrease with the increase of tensile strain. On the other hand, the magnetic moment of Fe, Co, Mn, Ni, Cu and Zn-doped WS2monolayers decrease with the increase of compressive strain. While the magnetic moment of Sc, Ti, V and Cr-doped WS2monolayers remain 0μBindependent of tensile strain and compressive strain.
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DOI：
10.4028/www.scientific.net/amr.709.184
发表时间：
2013-06
期刊：
Advanced Materials Research
影响因子：
--
作者：
Jia Liu;T. Lei;Yu -Ming Zhang;P. Ma;Zhi Yong Zhang
通讯作者：
Jia Liu;T. Lei;Yu -Ming Zhang;P. Ma;Zhi Yong Zhang
影响因子：
3.7
作者：
Hobbs, D;Kresse, G;Hafner, J
通讯作者：
Hafner, J
影响因子：
8.6
作者：
Krasheninnikov, A. V.;Lehtinen, P. O.;Nieminen, R. M.
通讯作者：
Nieminen, R. M.
影响因子：
3.7
作者：
MONKHORST, HJ;PACK, JD
通讯作者：
PACK, JD
影响因子：
3.7
作者：
MONKHORST, HJ;PACK, JD
通讯作者：
PACK, JD