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

Frédéric Lançon 1 Luigi Genovese 1 J. Eymery 2
1 LSIM - Laboratory of Atomistic Simulation
MEM - Modélisation et Exploration des Matériaux : DRF/INAC/MEM
2 NRS - Nanostructures et Rayonnement Synchrotron
MEM - Modélisation et Exploration des Matériaux : DRF/INAC/MEM
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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https://hal.archives-ouvertes.fr/hal-01986656
Contributor : Joël Eymery <>
Submitted on : Thursday, March 14, 2019 - 11:20:55 AM
Last modification on : Tuesday, May 21, 2019 - 1:06:25 AM

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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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