Quasiparticle self‐consistent GW study of AIN

Abstract

Recently, experimental fundamental quantities of a fine powder of rocksalt AlN (RS) at ambient pressure have been measured. The optical part of this experiment analyzes the phonon features observed by Raman scattering and infrared transmission. This new experimental RS measurement may provide access in the future to new experimental data on its band structure and this might make it worthwhile to reinvestigate the band structure with the best available newest methods. In this context, electronic and optical measurements of AlN semiconductor in the wurtzite, zinc‐blende, and rocksalt phases were performed within the quasiparticle self‐consistent GW (QSGW), the local density approximation (LDA), and the hybrid quasiparticle self‐consistent GW (hQSGW) approximations based on the recently developed mixed basis all‐electron full‐potential method (PMT method) that uses the augmented plane waves (APWs) and the higher localized muffin‐tin orbitals (MTOs) simultaneously. From comparison between our results and the experimental results of zinc‐blende and wurtzite structures, we have calculated some theoretical data for rocksalt structure at ambient pressure and predicted quantities such as gaps, optical spectrum, and transition energies.