First Principles Calculations for Topological Quantum Materials

TL;DR

This paper reviews how first-principles calculations are used to predict and analyze topological quantum materials, connecting theory with experiments and highlighting recent advances and challenges.

Contribution

It provides a comprehensive overview of first-principles methods applied to topological materials, unifying concepts and discussing new databases and computational challenges.

Findings

Unified concepts of topological states in band inversion scenarios

Discussion of topological materials databases and computational methods

Highlighting challenges in characterizing Weyl semimetals and surface states

Abstract

Discoveries of topological states and topological materials reshape our understanding of physics and materials over the last 15 years. First-principles calculations have been playing a significant role in bridging the theory of topology and experiments by predicting realistic topological materials. In this article, we overview the first-principles methodology on topological quantum materials. First, we unify different concepts of topological states in the same band inversion scenario. Then, we discuss the topology using first-principles band structures and newly-established topological materials databases. We stress challenges in characterizing symmetry-independent Weyl semimetals and calculating topological surface states, closing with an outlook on the exciting transport and optical phenomena induced by the topology.