Pure Zirconium: Type II Nodal Line and Nodal Surface States.

Li Zhang,Kai Wang

doi:10.3389/fchem.2020.585753

Li Zhang, Kai Wang

Open Access

https://doi.org/10.3389/fchem.2020.585753

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Abstract

Type II nodal line states have novel properties, such as direction-reliant chiral anomalies and high anisotropic negative magneto-resistance. These type II nodal line states have been widely investigated. Compared to nodal line materials, there are far fewer proposed nodal surface materials, and furthermore, a very recent challenge is to find a realistic material that co-exhibits both nodal line and nodal surface states. In this manuscript, we present the study of the electronic and topological states of pure zirconium within the density functional theory. We found that pure Zr is an interesting material that rarely exhibits both the type II nodal line state (in kz = 0 plane) and nodal surface state (in kz = π plane). The nontrivial topological states are explained based on the orbital-resolved band structures. Our study shows that pure Zr can serve as a new platform to investigate the interplay between the nodal line state and the nodal surface state.

Highlights

We aim to present a first-principle study of the electronic structures and the topological signatures of a new metal co-featuring the type II nodal line state and the nodal surface state
These two bands belong to the irreducible representations A1 and B2 of the C2v symmetry. These band crossing points are mainly located at two regions, named as A1 and A2, respectively
The nodal line state at the kz = 0 plane is protected by the spatial inversion, time reversal, and horizontal mirror symmetries

Summary

Introduction

Topological semimetals and topological metals (Fang et al, 2016; Yan and Felser, 2017; Schoop et al, 2018; Zhou et al, 2018; Gao et al, 2019; Hu et al, 2019; Klemenz et al, 2019; Pham et al, 2019; Xie et al, 2019; Yi et al, 2019) have been widely investigated because they can be regarded as good candidates for use in the areas of spintronics and quantum computers. Weyl and Dirac materials (Ouyang et al, 2016; Zhong et al, 2016; Zhou et al, 2016; Liu et al, 2017; Fu et al, 2018; Meng et al, 2019, 2020a; Zhang et al, 2020), which host 2-fold and fourfold degenerate band-crossing points, have been explored in real materials and their exotic properties have been confirmed in experiments. Type II Weyl materials are expected to exhibit many interesting features (Koepernik et al, 2016; Yu et al, 2016; Sharma et al, 2017), such as signals in magneto-oscillations, anisotropic chiral anomalies, and an unusual magneto-response

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