Electronic structure of noncentrosymmetric B20 compound HfSn and tuning of multifold band-crossing points

Dijana Milosavljević, Helge Rosner, Annika Johansson
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引用次数: 0

Abstract

We present a detailed theoretical study of the electronic structure of hafnium tin HfSn crystallizing in a B20 structure, renowned for the diversity of physical and peculiar topological properties. The chiral crystal structure of these materials protects multifold band crossings located at high-symmetry points. We employ density functional methods to reveal basic features of the band structure and Fermi surface topology of HfSn, on top of which a tight-binding model is built. The compound exhibits a fourfold band crossing pinned at the Γ point. We investigate routes that can shift such crossings towards the Fermi level, offering a way to possibly tune the compound's properties. Specifically, we show that the energy position of the fourfold crossing can be easily manipulated via external perturbations such as strain and pressure. Considering that this point carries a topological charge larger than 1, such tuning is of great importance. We anticipate that the approach presented in the current study can be utilized to investigate symmetry-protected crossings in a wide class of materials.

Abstract Image

非五次对称 B20 化合物 HfSn 的电子结构和多折带交叉点的调整
我们对以 B20 结构结晶的铪锡 HfSn 的电子结构进行了详细的理论研究。这些材料的手性晶体结构保护了位于高对称点的多折带交叉。我们采用密度泛函方法揭示了 HfSn 带状结构和费米面拓扑的基本特征,并在此基础上建立了紧密结合模型。该化合物在Γ点处出现了四重带交叉。我们研究了将这种交叉转移到费米级的途径,从而提供了一种可能调整化合物特性的方法。具体来说,我们证明了四重交叉的能量位置可以通过应变和压力等外部扰动轻松操控。考虑到这一点带有大于 1 的拓扑电荷,因此这种调整非常重要。我们预计,本研究提出的方法可用于研究各类材料中的对称保护交叉。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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CiteScore
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