Unfolding Bloch States in Disordered Systems

TL;DR

This paper introduces a novel method to unfold both band structures and Bloch states in disordered systems, enabling detailed wavefunction analysis beyond traditional techniques, with applications demonstrated on defective graphene.

Contribution

The method extends band-unfolding techniques to include Bloch states, allowing for comprehensive wavefunction analysis in disordered materials.

Findings

Successfully captures disorder-driven redistribution of Berry curvature

Demonstrates detailed wavefunction responses in defective graphene

Advances understanding of wavefunction behavior in disordered systems

Abstract

In crystalline solids, disorder breaks translational symmetry and obscures k-resolved Bloch states, limiting an accurate description of wavefunction-based observables. In this work, we present a method that unfolds not only the band structures but also the corresponding Bloch states in disordered systems, going beyond conventional band-unfolding techniques. As a prototype application, we study defective graphene and demonstrate the capabilities by capturing key wavefunction-level responses, including disorder-driven redistribution of Berry curvature.