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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16051

Title: Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO_3 Nanocrystal
Authors: Hongo, Kenta
Kurata, Sinji
Jomphoak, Apichai
Inada, Miki
Hayashi, Katsuro
Maezono, Ryo
Issue Date: 2018-04-16
Publisher: American Chemical Society
Magazine name: Inorganic Chemistry
Volume: 57
Number: 9
Start page: 5413
End page: 5419
DOI: 10.1021/acs.inorgchem.8b00381
Abstract: Higher OH concentration is identified in tetragonal barium titanate (BaTiO_3) nanorods synthesized by a hydrothermal method with a 10 vol % ethylene glycol solvent (Inada, M.; et al. Ceram. Int.2015, 41, 5581–5587). This is apparently inconsistent with the known fact that higher OH concentration in the conventional hydrothermal synthesis makes pseudocubic BaTiO_3 nanocrystals more stable than the tetragonal one. To understand where and how the introduced OH anions are located and behave in the nanocrystals, we applied ab initio analysis to several possible microscopic geometries of OH locations, confirming the relative stability of the tetragonal distortion over the pseudocubic one because of the preference of trans-type configurations of OH anions. We also performed Fourier transform infrared and X-ray diffraction analysis, all being consistent with the microscopic picture established by the ab initio geometrical optimizations.
Rights: (c) 2019 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Kenta Hongo, Sinji Kurata, Apichai Jomphoak, Miki Inada, Katsuro Hayashi, and Ryo Maezono, Inorganic Chemistry, 57(9), 2018, 5413-5419. DOI:10.1021/acs.inorgchem.8b00381
URI: http://hdl.handle.net/10119/16051
Material Type: publisher
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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