3D Analogs of Square-Net Nodal Line Semimetals: Band Topology of Cubic LaIn₃

Abstract

In two-dimensional (2D) systems, the origins of topological band structure have been linked to simple chemical bonding models. Here, we investigate the three-dimensional (3D) metal LaIn 3 and show that its electronic structure and band topology are well-modeled using a tight-binding model consisting of only In p orbitals. We predict this material to be a nodal line semimetal with Dirac crossings and topological surface states at the experimental Fermi level. This compound can be considered a 3D chemical analog of 2D square-net semimetals in the ZrSiS family, with primary p x,y orbital contributions and cubic connectivity. LaIn 3 and related auricupride metals are established superconductors and may provide a valuable platform for exploring the interplay between the topological electronic structure and superconductivity.

Magnetic properties and critical behaviors of the nodal-line semimetal candidate ErIn3

“…Note added. Prior theoretical studies suggested that ReIn 3 series are topological material candidates [9,10,12]. Figure S2 plots the bulk band structures at the nonmagnetic state, from which ErIn 3 is identified as a nodal-line semimetal candidate.…”

“…Lately, Xu et al proposed that ReIn 3 could serve as topologically nontrivial material candidates by means of the highthroughput calculations [9]. Teicher et al studied the electronic states of a nonmagnetic isostructural analogue LaIn 3 [10]. They found the presence of Dirac crossings and nontrivial surface states around LaIn 3 's Fermi level, and suggested that it is a three-dimensional (3D) analogue of square-net nodal line semimetals.…”

Bonding and Electronic Nature of the Anionic Framework in LaPd3S4

“…The emergence of exotic electronic properties in extended solids is governed by the chemical bonding and symmetries that are present. Understanding how local chemical motifs give rise to interesting features in band structures is essential to the design of theoretically predicted, and often quantum, states of matter. − Elucidating how the atomic arrangement and electron count stabilize structures is essential in experimentally realizing such materials. Symmetry has long been a key tool to classify the mapping between local chemistry and band structure.…”