Topological phases in $\alpha$-Li$_{\rm 3}$N-type crystal structure of light-element compounds

TL;DR

This study predicts various topological fermions, including nodal lines and Dirac points, in light-element compounds with an $ ext{Li}_3 ext{N}$-type structure, highlighting strain as a key tuning parameter for their properties.

Contribution

It demonstrates the potential for realizing diverse topological fermions in $ ext{Li}_3 ext{N}$-type compounds through band inversion and strain engineering, expanding the scope of topological materials.

Findings

Nodal line (type-I and II), Dirac fermion, and triple point fermionic excitations can occur.

Strain significantly modifies the nodal line types.

Type-II nodal loop can be achieved under strain.

Abstract

Materials with tunable topological features, simple crystal structure and flexible synthesis, are in extraordinary demand towards technological exploitation of unique properties of topological nodal points. The controlled design of the lattice geometry of light elements is determined by utilizing density functional theory and the effective Hamiltonian model together with the symmetry analysis. This provides an intriguing venue for reasonably achieving various distinct types of novel fermions. We, therefore, show that a nodal line (type-I and II), Dirac fermion, and triple point (TP) fermionic excitation can potentially appear as a direct result of a band inversion in group-I nitrides with $\alpha$-Li$_{\rm 3}$N-type crystal structure. The imposed strain is exclusively significant for these compounds, and it invariably leads to the considerable modification of the nodal line type. Most importantly, a type-II nodal loop can be realized in the system under strain. These unique characteristics make $\alpha$-Li$_{\rm 3} $N-type crystal structure an ideal playground to achieve various types of novel fermions well-suited for technological applications.