2013 Fiscal Year Final Research Report
Is ice in ambient pressure really ordered under 72K? - Modern theoretical approach
| Project/Area Number |
22540342
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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 | High Energy Accelerator Research Organization |
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Principal Investigator |
IWANO Kaoru 大学共同利用機関法人高エネルギー加速器研究機構, 物質構造科学研究所, 研究機関講師 (10211765)
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| Project Period (FY) |
2010-04-01 – 2013-03-31
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| Keywords | 強誘電性 / 水素結合 |
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| Research Abstract |
We have studied the ferroelectricity of ice, which is believed to be realized under 72 K at ambient pressure by using a phenomenological mode, that is, KKY mode. By investigating totally 16 possible structures including Ice XI (ferroelectric ice), we have found that the Ice XI does not have the lowest energy. Although this means a limit of the present model because it is against the DFT analysis, we think that this conclusion is correct. The largest reason is the depolarization effect. which gives a large energy increase ti the Ice XI and it becomes relatively unstable whether it is stable or not without the depolarization effect. The only exception is the small tube (filament) structure, and we think that a structure like bundled filaments may be realized in the actual material.
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