2012 Fiscal Year Final Research Report
Quantification of heterointerfaces using accurate first-principles calculations
| Project/Area Number |
23686089
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical properties of metals
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| Research Institution | Kyoto University |
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Principal Investigator |
OBA Fumiyasu 京都大学, 大学院・工学研究科, 准教授 (90378795)
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| Project Period (FY) |
2011 – 2012
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| Keywords | 界面 / 半導体 / 第一原理計算 / 電子状態 |
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| Research Abstract |
It is important to quantify interfaces at the atomistic and electronic levelfor the design of the structure and functions of heterointerfaces in oxide semiconductors and insulators, and compound semiconductors for photovoltaic applications. In this research project, we have developed a computational procedure based on the combination of first-principles calculations at various levels of accuracy and applied it to the heterointerfaces. Data sets relevant to the interfacial structure and functions were constructed in conjunction with experiments and macroscopic simulationsto derive principles for the control and design of the interfaces. Systems that can show high performances as oxide-semiconductor and photovoltaic-semiconductor interfaces were explored.
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[Journal Article] Crystal and electronic structure and magnetic properties of divalent europium perovskite oxides EuMO_3(M = Ti, Zr, and Hf): Experimental and first-principles approaches2012
Author(s)
H. Akamatsu, K. Fujita, H. Hayashi, T. Kawamoto, Y. Kumagai, Y. Zong, K. Iwata, F. Oba, I. Tanaka, and K. Tanaka
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Journal Title
Inorganic Chemistry
Volume: 51
Pages: 4560-4567
DOI
Peer Reviewed
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