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arXiv 1003.5082cond-mat.mtrl-sci
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三阶强拓扑绝缘体Bi2Te3,Bi2Se3和Sb2Te3的第一性原理研究

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

Wei Zhang, Rui Yu, Hai-Jun Zhang, Xi Dai, Zhong Fang

摘要:

Bi_2Se_3、Bi_2Te_3和Sb_2Te_3化合物最近被预测为三维强拓扑绝缘体。本文基于从头计算方法,详细研究了这类化合物的拓扑性质和表面态。分析了表面态的穿透深度和自旋分辨费米面。我们还将提出一个程序,从该程序中可以构建高精度的有效哈密顿量,基于投影原子Wannier函数(保持系统的对称性)。这种哈密顿量可以有效地用于研究半无限系统或平板型超原胞。最后,我们讨论了Sb_2(Te_(1-x)Sex)_3合金体系的三维拓扑相变。

英文摘要:

Bi2Se3, Bi2Te3 and Sb2Te3 compounds are recently predicted to be 3-dimentional (3D) strong topological insulators. In this paper, based on ab-initio calculations, we study in detail the topological nature and the surface states of this family compounds. The penetration depth and the spin-resolved Fermi surfaces of the surface states will be analyzed. We will also present an procedure, from which highly accurate effective Hamiltonian can be constructed, based on projected atomic Wannier functions (which keep the symmetries of the systems). Such Hamiltonian can be used to study the semi-infinite systems or slab type supercells efficiently. Finally, we discuss the 3D topological phase transition in Sb2(Te1-xSex)3 alloy system.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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