Layer Construction of Three-Dimensional Z2 Monopole Charge Nodal Line Semimetals and prediction of the abundant candidate materials

TL;DR

This paper introduces a layer construction method for 3D $ ext{Z}_2$ nodal line semimetals, predicts new candidate materials, and broadens the understanding and application of topological semimetal states.

Contribution

It extends layer construction techniques to topological semimetals, enabling the prediction of new $ ext{Z}_2$ nodal line semimetals and their candidate materials.

Findings

Constructed 3D $ ext{Z}_2$ nodal line semimetals from 2D Dirac semimetals.

Predicted 14 Si and Ge structures as candidates.

Identified 108 transition metal dichalcogenides as candidates.

Abstract

The interplay between symmetry and topology led to the concept of symmetry-protected topological states, including all non-interacting and weakly interacting topological quantum states. Among them, recently proposed nodal line semimetal states with space-time inversion ($\mathcal{PT}$) symmetry which are classified by the Stiefel-Whitney characteristic class associated with real vector bundles and can carry a nontrivial $\mathbb{Z}_2$ monopole charge have attracted widespread attention. However, we know less about such 3D $\mathbb{Z}_2$ nodal line semimetals and do not know how to construct them. In this work, we first extend the layer construction previously used to construct topological insulating states to topological semimetallic systems. We construct 3D $\mathbb{Z}_2$ nodal line semimetals by stacking of 2D $\mathcal{PT}$-symmetric Dirac semimetals via nonsymmorphic symmetries. Based on our construction scheme, effective model and combined with first-principles calculations, we predict two types of candidate electronic materials for $\mathbb{Z}_2$ nodal line semimetals, namely 14 Si and Ge structures and 108 transition metal dichalcogenides $MX_2$ ($M$=Cr, Mo, W, $X$=S, Se, Te). Our theoretical construction scheme can be directly applied to metamaterials and circuit systems. Our work not only greatly enriches the candidate materials and deepens the understanding of $\mathbb{Z}_2$ nodal line semimetal states but also significantly extends the application scope of layer construction.