2014 Fiscal Year Final Research Report
Studies on stability of quasicrystalline surfaces based on electronic structure theory
| Project/Area Number |
22540335
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Condensed matter physics I
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| Research Institution | Chuo University |
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Principal Investigator |
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| Research Collaborator |
NOZAWA Kazuki
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| Project Period (FY) |
2010-04-01 – 2015-03-31
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| Keywords | 表面・界面 / 準結晶 / 電子状態 / 第一原理計算 |
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| Outline of Final Research Achievements |
Surface structures of Ag-In-Yb quasicrystal (QC) and related compounds are studied theoretically based on the first-principles electronic structure calculations. First, (001) surface of 1/1 cubic approximant is studied with a method of simulated cleavage. In this simulation, a sample is elongated uniformly in one direction and then all the atoms are relaxed to force-free positions. After the relaxation, a gap opens between atomic layers and a cleaved surface is obtained. We have found several different cleaved surfaces and discussed their relative stability. Second, structure of Pb overlayer on 5-fold surface of Ag-In-Yb QC is studied. Here, we calculate adsorption energies of Pb atoms on a five-fold disc-shaped cluster extracted from a model of Cd-based QC. We have given theoretically a scenario of atom-by-atom growth and a model of atomic positions for Pb overlayer.
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| Free Research Field |
物性物理学
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