论文标题
bi $ _ {2} $ se $ _ {3} $的电子属性，$ 3D $过渡金属（Mn，Fe，Co和Ni）离子
Electronic properties of Bi$_{2}$Se$_{3}$ dopped by $3d$ transition metal (Mn, Fe, Co, or Ni) ions
论文作者
论文摘要
拓扑绝缘子的特征是频带反转和实现表面状态的可能性。用磁性原子掺杂，这是时间反转对称性破坏的来源，可以导致实现系统的新型磁电气特性。在本文中，我们研究了过渡金属离子（Mn，Fe，Co和Ni）对bi $ _ {2} $ se $ _ {3} $在其电气属性上的替代影响。使用AB Inito SuperCell技术，我们研究了状态的密度和投影带结构。在这种替代下，观察到费米水平的转移。我们发现与取代原子相关的费米水平周围的几乎无散带的存在，尤其是在CO和NI的情况下。此外，我们讨论了电子定位函数的修改以及系统中的电荷和自旋再分配。我们的研究表明了过渡金属的强烈影响 - SE键对物理特性的局部修饰。在磁杂质和拓扑表面状态之间的相互作用的背景下，还讨论了结果。
Topological insulators are characterized by the existence of band inversion and the possibility of the realization of surface states. Doping with a magnetic atom, which is a source of the time-reversal symmetry breaking, can lead to realization of novel magneto-electronic properties of the system. In this paper, we study effects of substitution by the transition metal ions (Mn, Fe, Co and Ni) into Bi$_{2}$Se$_{3}$ on its electric properties. Using the ab inito supercell technique, we investigate the density of states and the projected band structure. Under such substitution the shift of the Fermi level is observed. We find the existence of nearly dispersionless bands around the Fermi level associated with substituted atoms, especially, in the case of the Co and Ni. Additionally, we discuss the modification of the electron localization function as well as charge and spin redistribution in the system. Our study shows a strong influence of the transition metal--Se bond on local modifications of the physical properties. The results are also discussed in the context of the interplay between energy levels of the magnetic impurities and topological surface states.
