V,Cr,Mn掺杂MoS2磁性的第一性原理研究

基于第一性原理的自旋极化密度泛函理论分别研究了过渡金属V, Cr, Mn掺杂单层MoS₂的电子结构、 磁性和稳定性. 结果表明: V和Mn单掺杂均能产生一定的磁矩, 而磁矩主要集中在掺杂的过渡金属原子上, Cr单掺杂时体系不显示磁性. 进一步讨论双原子掺杂MoS₂ 体系中掺杂原子之间的磁耦合作用发现, 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MoS₂体系相对V和Cr 掺杂结构更稳定. 由于Mn掺杂的MoS₂ 不仅在室温下可以获得比较好的铁磁性而且其稳定性很高, 有望在自旋电子器件方面发挥重要的作用. 关键词： 2')" href="#">单层MoS₂ 掺杂 铁磁态 第一性原理

Magnetism of V, Cr and Mn doped MoS2 by first-principal study

According to density functional theory of first-principles calculations theory, we systematically study the electronic structures, magnetisms and stabilities of transition metal (TM = V, Cr, Mn) doped MoS₂ single-layers. The results show that V-and Mn-monodoped systems each have magnetism and the magnetic moment mainly concentrates on the transition metal dopant atom, but Cr-doped MoS₂ does not display magnetism. Further study on the magnetic coupling of double atoms doped MoS₂ shows that the stable ferromagnetic state at room temperature is observed in the Mn-doped MoS₂. However, the system shows a non-spin polarization state due to doping with V. The calculated formation energy indicates that the Mn-doped MoS₂ is the most stable system. Therefore, Mn-doped single-layer MoS₂ maybe have potential applications in the spin electronic devices due to its good ferromagnetism and reliable stability.
Keywords： 2')" href="#">single-layer MoS₂ doping ferromagnetism first-principle