1995 Fiscal Year Final Research Report Summary
SELF-CONSISTENT CALCULATION OF ANGLE-RESOLVED ULTRAVIOLET PHOTOEMISSION SPECTROSCOPY
| Project/Area Number |
06640444
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| Research Category |
Grant-in-Aid for General Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Research Field |
固体物性Ⅰ(光物性・半導体・誘電体)
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| Research Institution | TOTTORI UNIVERSITY |
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Principal Investigator |
ISHII Akira TOTTORI UNIVERSITY FACULTY OF ENGINEERING ASSOCIATE PROFESSOR, 工学部, 助教授 (70183001)
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| Co-Investigator(Kenkyū-buntansha) |
OGUCHI Tamio HIROSHIMA UNIVERSITY FACULTY OF SCIENCE ASSOCIATE PROFESSOR, 理学部, 助教授 (90253054)
AISAKA Tsuyoshi TOTTORI UNIVERSITY FACULTY OF ENGINEERING PROFESSOR, 工学部, 教授 (80032316)
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| Project Period (FY) |
1994 – 1995
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| Keywords | ARUPS / First-principle Calculation / Surface / LMTO / APW / Layr-KKR |
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| Research Abstract |
This project demonstrated the way to include self-consistent first principle calculation into angle-resolved ultraviolet photoemission spectroscopy (ARUPS) in such a way that the potentials constructed from the first principle calculation is used as input potentials for the ARUPS spectrum calculation program. The potentials we obtained from the first principle calculation is constructed layr by layr as a result of repeated slab calculation. Since we use layr-KKR method in the ARUPS program, it is not difficult to convert the potentials of the first principle calculation to the conventional muffin-tin potential. We employed the full-potential LMTO for Ni (100), Ni (110), and Ni (111) surface and APW for Cu (100) surface. The results shows us that we can improve the quantitative agreement between the calculated ARUPS spectra and experimentally obtaied spectra far better when we use the self-consistent muffin-tin potentials.
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