论文标题

分层拓扑半学gagete:具有非中心对称结构的新多型型

Layered topological semimetal GaGeTe: new polytype with non-centrosymmetric structure

论文作者

Gallego-Parra, S., Bandiello, E., Liang, A., da Silva, E. Lora, Rodríguez-Hernández, P., Muñoz, A., Radescu, S., Romero, A. H., Drasar, C., Errandonea, D., Manjón, F. J.

论文摘要

Gagete是一种由Germanene和Gate Sublayers组成的分层材料,最近被预测为基本的Z2拓扑半学。迄今为止,只有一种多型gagete的gagete是三角形中心对称结构(α相,空间群R-3M,第166号)。在这里,我们表明,Gagete的生长样品至少显示出具有六边形非中心对称结构的另一种多型型的痕迹(Beta相,空间群P63MC,第186号)。此外,我们建议还可以在房间条件附近发现另一种散装六角形多型(伽马相,太空组P-3M1,第164号)。 α和β多型均已通过X射线衍射和拉曼散射测量的方式鉴定出来,并在AB ISTILE计算的支持下进行了表征。我们提供了两种多型的振动特性,并表明大约四十年前报道的gagete的拉曼光谱并归因于α阶段,实际上是次级β期的拉曼光谱。此外,我们表明,在非谐振的激发条件下,在α-凝胶中发生了费米共振,但在共鸣的激发条件下不存在。理论计算表明,大量β-凝胶是一种非中心的弱型拓扑半学,比中心对称体积alpha-gagete更小的晶格导热率更小。从角度来看,我们的工作为gagete多型的控制和工程铺平了道路,以设计和实施复杂的范德华异质结构,该异质结构由中心对称和非中心对称层组合在单个材料中最多三种不同的多型层组合,适用于许多基本研究和技术应用的单个材料。

GaGeTe is a layered material composed of germanene and GaTe sublayers that has been recently predicted to be a basic Z2 topological semimetal. To date, only one polytype of GaGeTe is known with trigonal centrosymmetric structure (alpha phase, space group R-3m, No. 166). Here we show that as-grown samples of GaGeTe show traces of at least another polytype with hexagonal non-centrosymmetric structure (beta phase, space group P63mc, No. 186). Moreover, we suggest that another bulk hexagonal polytype (gamma phase, space group P-3m1, No. 164) could also be found near room conditions. Both alpha and beta polytypes have been identified and characterized by means of X-ray diffraction and Raman scattering measurements with the support of ab initio calculations. We provide the vibrational properties of both polytypes and show that the Raman spectrum reported for GaGeTe almost forty years ago and attributed to the alpha phase, was, in fact, that of the secondary beta phase. Additionally, we show that a Fermi resonance occurs in alpha-GaGeTe under non-resonant excitation conditions, but not under resonant excitation conditions. Theoretical calculations show that bulk beta-GaGeTe is a non-centrosymmetric weak topological semimetal with even smaller lattice thermal conductivity than centrosymmetric bulk alpha-GaGeTe. In perspective, our work paves the way for the control and engineering of GaGeTe polytypes to design and implement complex van der Waals heterostructures formed by a combination of centrosymmetric and non-centrosymmetric layers of up to three different polytypes in a single material, suitable for a number of fundamental studies and technological applications.

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