采用密度泛函理论框架下的第一性原理平面波赝势方法,研究了过渡金属V,Cr和Mn原子掺杂单层WS2的磁性和稳定性.计算结果表明,Cr掺杂时体系不显示磁性,V和Mn掺杂均能产生一定的磁矩,而且磁矩主要集中在掺杂的V和Mn原子上.进一步讨论V或Mn双原子掺杂WS2体系中掺杂原子之间的耦合作用发现,Mn掺杂的体系在室温下显示出稳定的铁磁性,而V掺杂则表现出非自旋极化基态.形成能的计算表明Mn掺杂的WS2体系比V和Cr掺杂结构更稳定.
We systematically study the magnetisms and stabilities of transition metal (TM=V,Cr,Mn)atoms doped monolayer WS2 by using an ab initio method of plane wave potential technique based on the density func-tion theory.The results show that Cr-doped monolayer WS2 does not display magnetism while both V- and Mn-doped systems have magnetism and the magnetic moment mainly concentrates on the transition metal dopant at-oms.Further study on the magnetic coupling of double atoms doped monolayer WS2 shows that the stable ferro-magnetic state at room temperature is observed in the Mn-doped monolayer WS2 .However,the system shows a non-spin polarization state due to doping with V.The formation energy indicates that the Mn-doped WS2 is the most stable system.
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