| Project/Area Number |
02640250
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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
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| Research Institution | University of Tsukuba |
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Principal Investigator |
OKAZAKI Makoto Inst. of Materials Science, Prof., 物質工学系, 教授 (80010792)
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| Co-Investigator(Kenkyū-buntansha) |
HIRAMORO Hisashi Dept. of Humanity and Science, Lect., 文理学部, 講師 (10199101)
FUJITA Mitsutaka Inst. of Materials Science, Lect., 物質工学系, 講師 (40192728)
NAKAO Kenji Inst. of Materials Science, Prof., 物質工学系, 教授 (30011597)
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| Project Period (FY) |
1990 – 1991
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| Project Status |
Completed (Fiscal Year 1991)
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| Budget Amount *help |
¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1991: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1990: ¥1,000,000 (Direct Cost: ¥1,000,000)
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| Keywords | silicon surface / adsorption energy / anisotropoic diffusion / first principle study / step flow / 表面拡散 / 結晶成長 |
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| Research Abstract |
To clarify the microscopic elementary processes of epitaxial growth, is considered to be a key for growing highly controlled crystals and superlattices. Our subject is the simultaneous optimization of the electronic states and the atomic arrangements to clarify the key factor of the adsorption.
We used the density functional theory and the molecular dynamics, with the conjugate gradient method for optimization. Adsorption energy of Si adatom on the Si(100) surface is determined by optimizing the coordinates of the adsorption atom, and the atoms in the substrate. We determined that the potential barrier of the surface diffusion to be 2.0eV in the dimer direction and 0.6eV in the perpendicular to it. We made simulation of step flow mechanism and obtained the results consistent with the experiments. We are investigating the problems of the passivation of the GaAs surface by sulfur atoms and thin film growth of diamond in hydrogen atmosphere in a similar theoretical framework.
Surface is different from the crystal in strong anisotropy. We also studied the systems with large anisotropy. Nakao and Fujita perfoiw the first principle band calculation of intercalation compound C_4KH_X and spin-density-wave analysis of the Hubbard model in the square lattice. Hiramoto clarified the effect of electron-electron interaction on the elctronic structure of the one dimensional quasi periodic system.
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