| Project/Area Number |
07555213
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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 | 試験 |
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| Research Field |
Structural/Functional materials
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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) |
SHIOKAWA Shoji NEC co., System Group, Chief, システム課, 課長
HAYAFUJI Yoshinori Sony co., LSI Research Center, Derector, LSI研究所, 部長
ASHIDA Yoshiro Kobelco Ltd., Chemical Analysis Center, Director, 分析解析室, 部長
TANAKA Isao Kyoto Univ., Energy Science, Assoc.Professor, 助教授 (70183861)
KAWAI Jun Kyoto Univ., Engineering, Assoc.Professor, 工学研究科, 助教授 (60191996)
芦田 善郎 コベルコ科研, 分析解析研究室, 部長
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| Project Period (FY) |
1995 – 1996
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| Project Status |
Completed (Fiscal Year 1996)
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| Budget Amount *help |
¥18,600,000 (Direct Cost: ¥18,600,000)
Fiscal Year 1996: ¥2,100,000 (Direct Cost: ¥2,100,000)
Fiscal Year 1995: ¥16,500,000 (Direct Cost: ¥16,500,000)
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| Keywords | DV-Xalpha method / XPS / ESCA / EELS / XANES / XES / Materials design / ESCA / FELS / 電子論 / 量子化学 |
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| Research Abstract |
A new computer software for design and characterization of new materials is developed on the basis of quantum mechanical calculations. The user interface for input and output of a first principle molecular orbital calculation by discrete variational Xalpha method became more friendly for researchers in materials research and development. Parallel to this improvement, first principles calculation of electron spectroscopy results, such as ESCA,Auger spectroscopy, EELS,X-ray emission spectroscopy etc.are made possible in the present system.
Using this computer software, trials for advanced materials have been made for systems composed of semiconductor devices, metallic materials and ceramics.
Computation of large clusters composed of more than 100 atoms has also been made in the same computational procedure in order to achieve realistic computational results.
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