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 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.
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Physical Review B : Condensed matter and materials physics, American Physical Society, 2018, 98 (16), pp.165306. 〈10.1103/PhysRevB.98.165306〉
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Contributeur : Joël Eymery <>
Soumis le : jeudi 14 mars 2019 - 11:20:55
Dernière modification le : vendredi 15 mars 2019 - 01:08:41

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Frédéric Lançon, Luigi Genovese, J. Eymery. Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN. Physical Review B : Condensed matter and materials physics, American Physical Society, 2018, 98 (16), pp.165306. 〈10.1103/PhysRevB.98.165306〉. 〈hal-01986656〉

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