Comments on "Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, Gap bowing, and effective masses"

TL;DR

This paper critiques previous LDA-based DFT results on III-V nitride semiconductors, emphasizing the importance of self-consistent DFT calculations and carrier density considerations for accurate electronic property predictions.

Contribution

It provides a revised perspective on DFT's effectiveness in modeling w-GaN and w-InN, highlighting the significance of self-consistent methods and carrier density effects.

Findings

Previous LDA results were incomplete and potentially misleading.

Self-consistent DFT calculations offer a more accurate characterization.

Carrier density significantly influences the observed band gaps.

Abstract

An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe correctly the electronic properties of wurtzite GaN (w-GaN) and InN (w-InN) [Phys. Rev. B 82, 115102 (2010)]. These comments are aimed at presenting a different picture of the above capability for DFT calculations that solve self-consistently the system of equations of DFT. They also underscore, in light of the experimentally established Burstein-Moss effect, the need to specify the carrier density when citing a band gap for w-InN.