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First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3

机译:三维强拓扑绝缘子的第一性原理研究:   Bi2Te3,Bi2se3和sb2Te3

摘要

Bi2Se3, Bi2Te3 and Sb2Te3 compounds are recently predicted to be3-dimentional (3D) strong topological insulators. In this paper, based onab-initio calculations, we study in detail the topological nature and thesurface states of this family compounds. The penetration depth and thespin-resolved Fermi surfaces of the surface states will be analyzed. We willalso present an procedure, from which highly accurate effective Hamiltonian canbe constructed, based on projected atomic Wannier functions (which keep thesymmetries of the systems). Such Hamiltonian can be used to study thesemi-infinite systems or slab type supercells efficiently. Finally, we discussthe 3D topological phase transition in Sb2(Te1-xSex)3 alloy system.
机译:Bi2Se3,Bi2Te3和Sb2Te3化合物最近被预测为3维(3D)强拓扑绝缘体。在本文中,基于从头算的计算,我们详细研究了该族化合物的拓扑性质和表面状态。将分析表面状态的穿透深度和自旋分辨费米表面。我们还将提出一个程序,基于投影的原子Wannier函数(保持系统的对称性),可以从其构造出高精度的有效哈密顿量。此类哈密顿量可用于有效研究这些半无限系统或平板型超级电池。最后,我们讨论了Sb2(Te1-xSex)3合金系统中的3D拓扑相变。

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