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arXiv 1209.6446cond-mat.mes-hallcond-mat.mtrl-sci
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拓扑绝缘体的第一性原理计算

Topological insulators from the Perspective of first-principles calculations

Haijun Zhang, Shou-Cheng Zhang

摘要:

拓扑绝缘体是一种新的量子态,它具有螺旋形的无带隙边缘态或表面态,这些拓扑表面态对晶格畸变和非磁性杂质等弱的时间反演不变扰动具有很强的鲁棒性。近年来,各种各样的拓扑绝缘体已被理论预测和实验观测。第一性原理计算已被广泛用于预测拓扑绝缘体,并取得了巨大的成功。本文从第一性原理计算的角度综述了该领域的研究进展。首先,简要介绍了拓扑绝缘体的基本概念和第一性原理计算中常用的计算方法。其次,总结了寻找新型拓扑绝缘体的一般方法。最后,基于碲化汞的能带反转图,我们将拓扑绝缘体分为s-p、p-p和d-f三类,并讨论了每类拓扑绝缘体的典型例子。

英文摘要:

Topological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap.These topological surface states are robust against the weak time-reversal invariant perturbations, such as lattice distortions and non-magnetic impurities. Recently a variety of topological insulators have been predicted by theories, and observed by experiments. First-principles calculations have been widely used to predict topological insulators with great success. In this review, we summarize the current progress in this field from the perspective of first-principles calculations. First of all, the basic concepts of topological insulators and the frequently-used techniques within first-principles calculations are briefly introduced. Secondly, we summarize general methodologies to search for new topological insulators. In the last part, based on the band inversion picture first introduced in the context of HgTe, we classify topological insulators into three types with s-p, p-p and d-f, and discuss some representative examples for each type.

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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