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arXiv 1406.7191cond-mat.mtrl-scicond-mat.mes-hall
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三维拓扑绝缘体中近表面束缚电子态的解析和数值模拟

Modeling Near-Surface Bound Electron States in Three-Dimensional Topological Insulator: Analytical and Numerical Approaches

V. N. Men'shov, V. V. Tugushev, T. V. Menshchikova, S. V. Eremeev, P. M. Echenique, E. V. Chulkov

摘要:

我们采用分析和从头算方法来探索异质结构组成的三维拓扑绝缘体(3D TI)和一个非正规绝缘体(NI)的覆盖层作为证明地面的拓扑相位工程的原则。利用半无限三维TI的连续模型,研究了三维NI的表面势(SP)对界面拓扑束缚态形成的影响。结果表明,这些近表面态的空间分布和光谱强烈地依赖于SP的符号和强度。使用从头计算能带结构计算,考虑到材料的特异性,我们研究了由一个单一的四元石型五或七层块和三维TI衬底形成的NI/TI异质结构。解析连续理论的结果与近表面态的演化与SP的变化,并在很好的定性协议从密度泛函理论(DFT)计算得到的。我们还预测的外观的准拓扑束缚态的3D NI表面上引起的局部带隙反转的覆盖层。

英文摘要:

We apply both analytical and ab-initio methods to explore heterostructures composed of a threedimensional topological insulator (3D TI) and an ultrathin normal insulator (NI) overlayer as a proof ground for the principles of the topological phase engineering. Using the continual model of a semi-infinite 3D TI we study the surface potential (SP) effect caused by an attached ultrathin layer of 3D NI on the formation of topological bound states at the interface. The results reveal that spatial profile and spectrum of these near-surface states strongly depend on both the sign and strength of the SP. Using ab-initio band structure calculations to take materials specificity into account, we investigate the NI/TI heterostructures formed by a single tetradymite-type quintuple or septuple layer block and the 3D TI substrate. The analytical continuum theory results relate the near-surface state evolution with the SP variation and are in good qualitative agreement with those obtained from density-functional theory (DFT) calculations. We predict also the appearance of the quasi-topological bound state on the 3D NI surface caused by a local band gap inversion induced by an overlayer.

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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