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.

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

“…This method has been shown to provide significant improvements in the calculation of band gaps and band positions in a broad range of semiconductors. 59 − 61 …”

“…Here, we instead adopted the empirical hybrid QSGW (hQSGW) approach, in which 80% of the QSGW self-energy is combined with 20% of the LDA potential. This method has been shown to provide significant improvements in the calculation of band gaps and band positions in a broad range of semiconductors. − …”

Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

“…12) In this paper, we present practical applications of PMT-QSGW with the ecalj package to a variety of materials. The present calculation results have not been presented yet, although PMT-QSGW with the ecalj package was already used in the preceding studies [13][14][15][16][17][18] and the minimum examination of PMT-QSGW was reported in Ref. 5.…”