Unfolding first-principles band structures

TL;DR

This paper introduces a computationally efficient method to unfold first-principles super-cell band structures, enhancing visualization and comparison with experiments by incorporating spectral weights and orbital information.

Contribution

It presents a novel, practical approach using Wannier functions to unfold band structures with spectral weights, applicable to complex materials with broken translational symmetry.

Findings

Enables clearer visualization of electronic structures.

Allows direct comparison with ARPES experiments.

Negligible additional computational cost.

Abstract

A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for a direct comparison with angular resolved photoemission spectroscopy experiments. With negligible computational expense via the use of Wannier functions, this simple method has great practical value in the studies of a wide range of materials containing impurities, vacancies, lattice distortions, or spontaneous long-range orders.