Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN
Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN
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DOI：
10.1103/physrevb.98.165306
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发表时间：
2018-10
影响因子：
3.7
通讯作者：
F. Lançon;L. Genovese;J. Eymery
中科院分区：
文献类型：
--
作者：
F. Lançon;L. Genovese;J. Eymery
最近的高分辨率结果的反型畴界（IDB）在氮化镓的启发，我们完善从头算DFT计算的Northrup等人的原子模型IDB *。这使我们能够恢复这些实验结果获得的相干X射线衍射和显示小的额外的极性域的移位，特别是8 pm移位沿着六方方向。边界条件和静电场（IDB-IDB和IDB-表面相互作用）对结果和亚稳态解的存在性的影响进行了仔细讨论，以强调该方法的准确性。这些结果表明，先进的表征工具和国家的最先进的从头计算，打开的角度在皮米范围内的缺陷的结构分析之间的串扰。
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.