Study of soft-mode and chemical-bonding in ferroelectric phase transition by collaboration between first-principles calculations and precise experiments

2014 Fiscal Year Final Research Report

• Project/Area Number: 24560833
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Inorganic materials/Physical properties
• Research Institution: Japan Fine Ceramics Center
• Principal Investigator: MORIWAKE Hiroki 一般財団法人ファインセラミックスセンター, ナノ構造研究所, グループ長 (40450853)
• Co-Investigator(Renkei-kenkyūsha): TANIGUCHI Hiroki 名古屋大学, 理学部, 准教授 (80422525) ; HASHIMOTO Tamotsu 独立行政法人産業技術総合研究所, ナノシステム研究部門, 研究員 (80357772)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 強誘電体 / ソフトモード / 第一原理計算 / 化学結合

Outline of Final Research Achievements

In this study, we tried to reveal relationship between soft-mode and chemical-bonding in ferroelectric phase transition by collaboration between first-principles calculations and precise experiments. We find out the mechanism of giant permittivity of BaTiO3 using newly developed finite temperature simulation. The origin of this giant permittivity is presence of soft-mode with very low potential barrier in BaTiO3. Our findings provide us with an important insight for high permittivity materials design.

Free Research Field

第一原理計算による材料研究