Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO3 Nanocrystal

被引：31

作者：

Hongo, Kenta ^{[1
,6
,7
,8
]}

Kurata, Sinji ^{[3
]}

Jomphoak, Apichai ^{[5
]}

Inada, Miki ^{[4
]}

Hayashi, Katsuro ^{[3
]}

Maezono, Ryo ^{[2
,7
]}

机构：

[1] JAIST, Res Ctr Adv Comp Infrastruct, Asahidai 1-1, Nomi, Ishikawa 9231292, Japan

[2] JAIST, Sch Informat Sci, Asahidai 1-1, Nomi, Ishikawa 9231292, Japan

[3] Kyushu Univ, Dept Appl Chem, Fac Engn, Fukuoka 8190395, Japan

[4] Kyushu Univ, Ctr Adv Instrumental Anal, Fukuoka 8190395, Japan

[5] Natl Elect & Comp Technol Ctr, 112 Phahon Yothin, Klongluang 12120, Pathumthani, Thailand

[6] Natl Inst Mat Sci, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan

[7] RIKEN, Computat Engn Applicat Unit, 2-1 Hirosawa, Wako, Saitama 3510198, Japan

[8] Japan Sci & Technol Agcy JST, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 3320012, Japan

来源：

INORGANIC CHEMISTRY | 2018年 / 57卷 / 09期

关键词：

BARIUM-TITANATE;

D O I：

10.1021/acs.inorgchem.8b00381

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Higher OH concentration is identified in tetragonal barium titanate (BaTiO3) 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 BaTiO3 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.

引用

页码：5413 / 5419

页数：7

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