Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN

Abstract

Motivated by recent high resolution results on the inversion domain boundaries (IDB) in gallium nitride, we refine by ab initio DFT calculations the well established atomic model ${\mathrm{IDB}}^{*}$ derived by Northrup et al. This allows us to recover these experimental results obtained by coherent x-ray diffraction and showing small additional shifts of the polarity domains, in particular 8 pm shift along the hexagonal direction. The influence of boundary conditions and electrostatic fields (IDB-IDB and IDB-surface interactions) on the results and the existence of metastable solutions is carefully discussed to stress the accuracy of the method. These results demonstrate a cross-talk between advanced characterization tools and state-of-the-art ab initio calculations that opens perspectives for the structural analysis of defects in the picometer range.