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Local electronic structure in AlN studied by single-crystal 27Al and 14N NMR and DFT calculations
Both the chemical shift and quadrupole coupling tensors for 14N and 27Al in the wurtzite structure of aluminum nitride have been determined to high precision by single-crystal NMR spectroscopy. A homoepitaxially grown AlN single crystal with known morphology was used, which allowed for optical alignment of the crystal on the goniometer axis. From the analysis of the rotation patterns of 14N (I = 1) and 27Al (I = 5/2), the quadrupolar coupling constants were determined to ?(14N) = (8.19 ± 0.02) kHz, and ?(27Al) = (1.914 ± 0.001) MHz. The chemical shift parameters obtained from the data fit were diso = -(292.6 ± 0.6) ppm and d? = -(1.9 ± 1.1) ppm for 14N, and (after correcting for the second-order quadrupolar shift) diso = (113.6 ± 0.3) ppm and d? = (12.7 ± 0.6) ppm for 27Al. DFT calculations of the NMR parameters for non-optimized crystal geometries of AlN generally did not match the experimental values, whereas optimized geometries came close for 27Al with ?calc = (1.791 ± 0.003) MHz, but not for 14N with ?calc = -(19.5 ± 3.3) kHz. © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).