2010 Fiscal Year Final Research Report
First principles thermodynamics in nonstoichiometric oxides
| Project/Area Number |
20246095
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals
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| Research Institution | Kyoto University |
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Principal Investigator |
TANAKA Isao Kyoto University, 大学院・工学研究科, 教授 (70183861)
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| Co-Investigator(Kenkyū-buntansha) |
OBA Fumiyasu 京都大学, 大学院・工学研究科, 准教授 (90378795)
SEKO Atsuto 京都大学, 大学院・工学研究科, 助教 (10452319)
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| Project Period (FY) |
2008 – 2010
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| Keywords | 酸化物 / ノンストイキオメトリ / 第一原理計算 / 熱力学 / 統計力学 |
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| Research Abstract |
A wide variety of material properties of oxides are strongly dependent on their nonstoichiometric characters. In the present study, first-principles thermodynamics methods have been developed for finding and understanding structure-property relationships of materials. Appling the methods to binary metal oxides and perovskite multicomponent oxides, new ordered phases and new defects originated from their nonstoichiometric properties have been discovered.
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