Abstract
Stacking faults along the (111) direction in low-temperature metastable aluminum oxide (η-Al2O3 and χ-Al2O3) are studied using density functional theory (DFT). The surface energy of Al2O3 (111) is calculated; the intermediate layer between crystalline domains is considered; the 27Al nuclear quadrupole coupling constants are determined.
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Devoted to the 80th anniversary of Professor S. P. Gabuda
Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 2, pp. 311-317, March-April, 2016.
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Papulovskiy, E.S., Shubin, A.A. & Lapina, O.B. First principles calculation of the stacking fault in (111) low-temperature metastable alumina. J Struct Chem 57, 294–300 (2016). https://doi.org/10.1134/S0022476616020086
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DOI: https://doi.org/10.1134/S0022476616020086