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arXiv 2109.04299cond-mat.mes-hallcond-mat.mtrl-sci
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从原子半金属到拓扑非平凡绝缘体

From Atomic Semimetal to Topological Nontrivial Insulator

Xiao-Ping Li, Da-Shuai Ma, Cheng-Cheng Liu, Zhi-Ming Yu, Yugui Yao

摘要:

当电子之间的跳跃强度增加时,拓扑能带绝缘体和(半)金属可以从原子绝缘体中产生。这样的拓扑相通过体隙闭合与原子绝缘体分离。在这项工作中,我们表明,在许多(磁)空间群中,具有一定的Wyckoff位置和轨道被占领的晶体必须是半金属或金属在原子极限,例如电子之间的跳跃强度是无限弱的,但不是零,然后被称为原子(半)金属(ASMs)。我们推导出在无自旋和有自旋系统中实现自适应调制的一个充分条件。值得注意的是,我们发现,增加电子之间的跳跃强度可以将ASM转变为绝缘体,同时保持晶体的对称性和电子填充。这些诱导绝缘体必然是拓扑非平凡的,至少是阻塞原子绝缘体(OAI),在拓扑量子化学网站上被称为平凡绝缘体。特别地,以硅为例,我们表明ASM标准可以发现最近提出的填充强制OAI的标准所遗漏的OAI。我们的工作不仅建立了一个有效的方法来识别和设计非平凡的绝缘体,但也预测,第IV族元素半导体是OAI的理想候选材料。

英文摘要:

Topological band insulators and (semi-) metals can arise out of atomic insulators when the hopping strength between electrons increases. Such topological phases are separated from the atomic insulator by a bulk gap closing. In this work, we show that in many (magnetic) space groups, the crystals with certain Wyckoff positions and orbitals being occupied must be semimetal or metals in the atomic limit, e.g. the hopping strength between electrons is infinite weak but not vanishing, which then are termed atomic (semi-)metals (ASMs). We derive a sufficient condition for realizing ASMs in spinless and spinful systems. Remarkably, we find that increasing the hopping strength between electrons may transform an ASM into an insulator with both symmetries and electron fillings of crystal are preserved. The induced insulators inevitably are topologically non-trivial and at least are obstructed atomic insulators (OAIs) that are labeled as trivial insulator in topological quantum chemistry website. Particularly, using silicon as an example, we show ASM criterion can discover the OAIs missed by the recently proposed criterion of filling enforced OAI. Our work not only establishes an efficient way to identify and design non-trivial insulators but also predicts that the group-IV elemental semiconductors are ideal candidate materials for OAI.

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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