TY - JOUR
T1 - Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO3 Nanocrystal
AU - Hongo, Kenta
AU - Kurata, Sinji
AU - Jomphoak, Apichai
AU - Inada, Miki
AU - Hayashi, Katsuro
AU - Maezono, Ryo
N1 - Funding Information:
This work was supported by the Grant-in-Aid for Scientific Research on Innovative Areas "Mixed Anion" project (Grants JP16H06439, JP16H06440, and 17H05478) from MEXT. All of the computations in this work have been performed using the facilities at Research Center for Advanced Computing Infrastructure in JAIST. FTIR analysis was carried out using FTIR620 at the Center of Advanced Instrumental Analysis, Kyushu University. K. Hongo is also grateful for financial support from FLAGSHIP2020 (Projects hp170269 and hp180175 at K-computer), KAKENHI (Grant 17K17762), PRESTO (Grant JPMJPR16NA), and the Materials Research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from JST. R.M. is also grateful for financial support from MEXTKAKENHI (Grant 16KK0097), FLAGSHIP2020 (Projects hp170269 and hp180175 at K-computer), Toyota Motor Corp., I-O DATA Foundation, and the Air Force Office of Scientific Research (Grant AFOSR-AOARD/FA2386-17-1- 4049). K. Hayashi is supported by Elements Strategy Initiative to Form Core Research Center, MEXT, Japan.
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/5/7
Y1 - 2018/5/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85046650472&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85046650472&partnerID=8YFLogxK
U2 - 10.1021/acs.inorgchem.8b00381
DO - 10.1021/acs.inorgchem.8b00381
M3 - Article
C2 - 29658713
AN - SCOPUS:85046650472
SN - 0020-1669
VL - 57
SP - 5413
EP - 5419
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 9
ER -