Bulk and nano GaN: Role of Ga d states

TL;DR

This study investigates how Ga 3d states influence the electronic properties of bulk and nanoparticle GaN, highlighting the interaction between Ga 4d and N p states and quantifying the errors from neglecting Ga 3d states.

Contribution

It provides a detailed analysis of the role of Ga 3d states in GaN's electronic structure using PAW potentials, emphasizing their significance in both bulk and nanostructures.

Findings

Ga 4d states interact with N p states in the valence band.

Neglecting Ga 3d states causes about 1% error in calculations.

Ga 3d states significantly influence GaN properties.

Abstract

We have studied the role of Ga 3d states in determining the properties of bulk as well as nanoparticles of GaN using PAW potentials. A significant contribution of the Ga d states in the valence band is found to arise from the interaction of Ga 4d states with the dominantly N p states making up the valence band. The errors arising from not treating the Ga 3d states as a part of the valence are found to be similar, ~ 1%, for bulk as well as for nanoclusters of GaN.