【摘要】 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。更多还原

【Abstract】 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 function 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 atoms.Further study on the magnetic coupling of double atoms doped monolayer WS2 shows that the stable ferromagnetic 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.更多还原