Analysis of X-ray absorption spectra of the K and L 2,3 edges of GaN within the FP-LAPW method

Abstract

Gallium nitride, GaN, is a semiconductor material with several technological applications and therapeutic potential to inhibits the proliferation of tumor cells. In this work we performed all electron self consistent calculations to obtain XANES spectra to be compared with experimental ones in order to study the electronic properties of these systems. The X-ray fine structure of hexagonal and cubic GaN were studied using the FP-LAPW method with the Tran and Blaha modified Becke-Johnson exchange potential within the DFT formalism. The spectra obtained using the effect of the fractional core hole were compared with experimental cases obtaining very good agreement.