2013 Fiscal Year Final Research Report
Electronic state calculation of transition-metal oxides by the density functional variational method
| Project/Area Number |
23540408
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Condensed matter physics II
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| Research Institution | Osaka University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
MARUYAMA Isao 福岡工業大学, 情報工学科, 准教授 (20422339)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 密度汎関数法 / 遷移金属酸化物 / 電子状態計算 / 強相関電子系 / 変分法 / 銅酸化物高温超伝導体 |
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| Research Abstract |
Based on our newly developed density functional theory giving a representation of quantum correlated motion of the electron system, we performed electronic structure calculations of strongly-correlated electron systems including the transition-metal oxides.
Evaluating electronic states of cuprate superconductors with high transition temperatures, we found several unknown material structures theoretically. They are designed as systems by substitution of elements in Hg- or Tl-compounds, where we have theoretical results showing evidences strongly suggesting similar superconducting behavior.
We further performed electronic structure calculations of superconductors including MNX compounds in the alpha-phase and alkali-metal-doped picene, and magnetic materials including La2CuO4. We showed that the analysis collaborated with experimental groups allows us to find and to identify novel materials structures, e.g. correlated electron systems realized in hydrogenated atomic defects of graphene.
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