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arXiv 2203.15432cond-mat.supr-concond-mat.str-el
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超导BaNi2As2中As键的复杂结构及其与电子结构的相互作用

Complex structure due to As bonding and interplay with electronic structure in superconducting BaNi2As2

Bing-Hua Lei, Yucheng Guo, Yaofeng Xie, Pengcheng Dai, Ming Yi, David J. Singh

摘要:

BaNi 2 As 2是一种与铁基超导体化学性质相关的超导体,具有复杂且知之甚少的结构相变。基于第一性原理计算,我们发现实际上存在两种不同的竞争结构。这些结构从电子、输运和成键的观点来看非常不同,但在能量上接近。这些出现由于复杂的作为键合图案和驱动器的Ni层的失真。这得到了光电发射实验的支持。这导致了电子和结构行为的相互作用,包括电子输运的诱导各向异性。这些扭曲之间的竞争与BaNi2As2样品中观察到的复杂行为有关。

英文摘要:

BaNi2As2 is a superconductor chemically related to the Fe-based superconductors, with a complex and poorly understood structural phase transition. We show based on first principles calculations that in fact there are two distinct competing structures. These structures are very different from electronic, transport and bonding points of view but are close in energy. These arise due to complex As bonding patterns and drive distortions of the Ni layers. This is supported by photoemission experiments. This leads to an interplay of electronic and structural behavior including induced anisotropic of the electronic transport. The competition between these distortions is associated with the complex behavior observed in BaNi2As2 samples.

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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