2012 Fiscal Year Final Research Report
Ab initio derivation of effective low-energy model for real materials
| Project/Area Number |
22740215
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Condensed matter physics II
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| Research Institution | Kyushu Institute of Technology (2012)
The University of Tokyo (2010-2011) |
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Principal Investigator |
NAKAMURA Kazuma 九州工業大学, 大学院・工学研究院, 准教授 (60525236)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 第一原理計算 / 強相関電子系 / 有効模型 / 物性物理 |
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| Research Abstract |
We developed an ab initio downfolding method to derive effective low-energy models for real strongly correlated materials. To treat large system, we performed a massively parallelization for random -phase-approximation and GW-self-energy codes in the downfolding scheme. We applied this method to derivation for transition-metal compound, organic compound, alkali-cluster-loaded-zeolite, fluerlen, to study low-energy properties. We checked reliability and usefulness of our method by solving the derived model with high-accurate low-energy solver.
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Research Products
(35 results)
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[Journal Article] Local atomic structure of superconducting FeSe1-xTex2010
Author(s)
D. Louca, K. Horigane, A. Llobet, R. Arita, S. Ji, N. Katayama, S. Konbu, K. Nakamura, T.-Y.Koo, P. Tong, and K. Yamada
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Journal Title
Physical Review B
Volume: 81
Pages: 134524-1-8
DOI
Peer Reviewed
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[Presentation] Comparison of Abinitio Low-Energy Model for LaFePO, LaFeAsO, BaFe$_2$Se$_2$, LiFeAs, FeSe, and FeTe2010
Author(s)
Kazuma Nakamura, Takashi Miyake, Ryotaro Arita, and Masatoshi Imada
Organizer
American Physical Society, March Meeting
Place of Presentation
Portland, Oregon, USA
Year and Date
20100315-19
