2003 Fiscal Year Final Research Report Summary
Development of ab-initio software for interpretation of electronic spectra
| Project/Area Number |
14350445
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
工業分析化学
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| Research Institution | KYOTO UNIVERSITY |
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Principal Investigator |
ADACHI Hirohiko Kyoto Univ., Engineering, Professor, 工学研究科, 教授 (60029105)
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| Co-Investigator(Kenkyū-buntansha) |
OGASAWARA Kazuyoshi Kwansei Gakuin Univ., Dept. of Sci. & Eng., Lecturer, 理工学部, 講師 (10283631)
NISHITANI Shigeto Kyoto Univ., Engineering, Assoc. Prof., 工学研究科, 助教授 (50192688)
TANAKA Isao Kyoto Univ., Engineering, Professor, 工学研究科, 教授 (70183861)
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| Project Period (FY) |
2002 – 2003
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| Keywords | First principles / ceramics / transition metal / electron theory / X ray absorption spectrum / software / molecular orbital method |
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| Research Abstract |
Many different kinds of electron spectroscopy have been used for research and development of new materials. However, the bottleneck of full utilization of such technique is composed of the lack of good theoretical tools to interpret the experimental spectra.
In the present study, we have developed two kinds of software. Both of them are very useful for interpretation of NEXAFS (near edge X-ray absorption fine structures) and ELNES (electron energy loss near edge structures).
One is a relativistic multi-electron program that can reproduce metal-L_<23> edge spectra of 3d transition metal compounds. We made systematic investigation to find that the program can be useful for most of transition metal oxides.
The other is a band structure program to be used to compute correlation between core holes and an excited electron.
Experimental spectra of many compounds are well reproduced by the calculation.
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[Publications] I.Tanaka, T.Mizoguchi, M.-Matsui, S.Yoshioka, H..Adachi, T.Yamamoto, T.Okajima, M.Umesaki, βW.Y Ching, Y Inoue, M.Mizuno, H,.Araki, Y Shirai: "Identification of ultradilute dopants in ceramics"Nature Materials. 2. 541-545 (2003)
Description
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