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Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency
http://hdl.handle.net/10228/00008755
http://hdl.handle.net/10228/00008755b83bbbed-ac4a-452c-887b-08d4c3845607
| 名前 / ファイル | ライセンス | アクション |
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JPSJ.79.044705.pdf (4.0 MB)
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| アイテムタイプ | 学術雑誌論文 = Journal Article(1) | |||||||||||||
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| 公開日 | 2022-03-08 | |||||||||||||
| 資源タイプ | ||||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||
| 資源タイプ | journal article | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency | |||||||||||||
| 言語 | ||||||||||||||
| 言語 | eng | |||||||||||||
| 著者 |
Miyake, Takashi
× Miyake, Takashi× 中村, 和磨
WEKO
20202
× Arita, Ryotaro× Imada, Masatoshi |
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model parameters on the families are elucidated, many of which are understood from the systematic variation of the covalency between Fe-3 d and pnictogen-/chalcogen- p orbitals. First, LaFePO, LaFeAsO (1111), BaFe 2 As 2(122), LiFeAs (111), FeSe, and FeTe (11) have overall similar band structures near the Fermi level, where the total widths of 10-fold Fe-3 d bands are mostly around 4.5 eV. However, the derived effective models of the 10-fold Fe-3 d bands (d model) for FeSe and FeTe have substantially larger effective onsite Coulomb interactions U ∼4.2 and 3.4 eV, respectively, after the screening by electrons on other bands and after averaging over orbitals, as compared to ∼2.5 eV for LaFeAsO. The difference is similar in the effective models containing p orbitals of As, Se or Te(d p or d p p model), where U ranges from ∼4 eV for the 1111 family to ∼7 eV for the 11 family. The exchange interaction J has a similar tendency. The family dependence of models indicates a wide variation ranging from weak correlation regime (LaFePO) to substantially strong correlation regime (FeSe). The origin of the larger effective interaction in the 11 family is ascribed to smaller spread of the Wannier orbitals generating larger bare interaction, and to fewer screening channels by the other bands. This variation is primarily derived from the distance h between the pnictogen/chalcogen position and the Fe layer: The longer h for the 11 family generates more ionic character of the bonding between iron and anion atoms, while the shorter h for the 1111 family leads to more covalent-bonding character, the larger spread of the Wannier orbitals, and more efficient screening by the anion p orbitals. The screened interaction of the d model is strongly orbital dependent, which is also understood from the Wannier spread. The d p and d p p models show much weaker orbital dependence. The larger h also explains why the 10-fold 3 d bands for the 11 family are more entangled with the smearing of the “pseudogap” structure above the Fermi level seen in the 1111 family. While the family-dependent semimetallic splitting of the bands primarily consists of d y z / d z x and d x 2 - y 2 orbitals, the size of the pseudogap structure is controlled by the hybridization between these orbitals and d x y / d 3 z 2 - r 2 : A large hybridization in the 1111 family generates a large “band-insulating”-like pseudogap ( hybridization gap ), whereas a large h in the 11 family weakens them, resulting in a “half-filled” like bands of orbitals. This may enhance strong correlation effects in analogy with Mott physics and causes the orbital selective crossover in the three orbitals. On the other hand, the geometrical frustration t '/ t, inferred from the ratio of the next-nearest transfer t ' to the nearest one t of the d model is relatively larger for the 1111 family than the 11 one. The models comprehensively derived here may serve as a firm starting basis of understanding both common and diverse properties of the iron-based superconductors including magnetism and superconductivity. | |||||||||||||
| 書誌情報 |
Journal of the Physical Society of Japan 巻 79, 号 4, p. 044705-1-044705-20, 発行日 2010-03-25 |
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| 出版社 | ||||||||||||||
| 出版者 | 日本物理学会 | |||||||||||||
| DOI | ||||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | https://doi.org/10.1143/JPSJ.79.044705 | |||||||||||||
| 日本十進分類法 | ||||||||||||||
| 主題Scheme | NDC | |||||||||||||
| 主題 | 427 | |||||||||||||
| NCID | ||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||
| 収録物識別子 | AA00704814 | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||
| 収録物識別子 | 1347-4073 | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||
| 収録物識別子 | 0031-9015 | |||||||||||||
| 著作権関連情報 | ||||||||||||||
| 権利情報 | Copyright (c) 2010 The Author(s). This article is published by the Physical Society of Japan under the terms of the Creative Commons Attribution 4.0 License. Any further distribution of this work must maintain attribution to the author(s) and the title of the article, journal citation, and DOI. | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | first-principles calculation | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | effective Hamiltonian | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | downfolding | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | constrained RPA method | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | LaFePO | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | LaFeAsO | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | BaFe2As2 | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | LiFeAs | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | FeSe | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | FeTe | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | oxypnictide | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | oxychalcogenide | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | high-temperature superconductivity | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | VoR | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||
| 査読の有無 | ||||||||||||||
| 値 | yes | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/100000601_ja.html | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 10169 | |||||||||||||
