Structural and electronic properties of GaN: Ab initio study within LDA and LDA+U methods

Abstract

Structural and electronic properties of the GaN were simulated based on Density Functional Theory implementing Local Density Approximation methods. Hubbard U correction gives us an opportunity to find the correct energy gap for GaN in agreement with known experimental results. Choosing more accurate investigation methods leads to calculating accurate electronic band structure and in the future predicting some physical properties of related material. The bottom of the conduction band and the top of the valence band are formed mainly by p-orbitals of host Ga and N atoms. The present study shows the direct band gap character of GaN with a wurtzite structure