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Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction: Application to Ca5 Ir3 O12
http://hdl.handle.net/10228/00008751
http://hdl.handle.net/10228/00008751fa74b5c4-8105-41ee-94b3-f26ac52f29d6
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB.104.075153.pdf (4.7 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 | 2022-03-07 | |||||||||||||||||||||
| 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 | Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction: Application to Ca5 Ir3 O12 | |||||||||||||||||||||
| その他のタイトル | ||||||||||||||||||||||
| その他のタイトル | Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12 | |||||||||||||||||||||
| 言語 | ||||||||||||||||||||||
| 言語 | eng | |||||||||||||||||||||
| 著者 |
Charlebois, Maxime
× Charlebois, Maxime× Morée, Jean-Baptiste× 中村, 和磨
WEKO
20202
× Nomura, Yusuke× Tadano, Terumasa× Yoshimoto, Yoshihide× Yamaji, Youhei× Hasegawa, Takumi× 松平, 和之
WEKO
20843
× Imada, Masatoshi |
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| 抄録 | ||||||||||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||||||||||
| 内容記述 | We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective interactions are derived with the constrained random phase approximation (cRPA) method. Based on this formalism and the developed code, we derive an effective Hamiltonian of a strong spin-orbit interaction material Ca5 Ir3 O12. This system consists of three edge-shared IrO6 octahedral chains arranged along the c axis, and the three Ir atoms in the ab plane compose a triangular lattice. For such a complicated structure, we need to set up the Wannier spinor function under the local coordinate system. We found that a density-functional band structure near the Fermi level is formed by local dxy and dyz orbitals. Then, we constructed the ab initio dxy/dyz model. The estimated nearest-neighbor transfer t is close to 0.2 eV, and the cRPA on-site U and neighboring V electronic interactions are found to be 2.4–2.5 eV and 1 eV, respectively. The resulting characteristic correlation strength defined by (U−V)/t is above 7, and thus this material is classified as a strongly correlated electron system. The on-site transfer integral involved in the spin-orbit interaction is 0.2 eV, which is comparable to the on-site exchange integrals ∼0.2 eV, indicating that the spin-orbit-interaction physics would compete with the Hund physics. Based on these calculated results, we discuss possible rich ground-state low-energy electronic structures of spin, charge, and orbitals with competing Hund, spin-orbit, and strong-correlation physics. | |||||||||||||||||||||
| 書誌情報 |
Physical review B 巻 104, 号 7, p. 075153, 発行日 2021-08-26 |
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| 出版社 | ||||||||||||||||||||||
| 出版者 | American Physical Society | |||||||||||||||||||||
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| 関連タイプ | isVersionOf | |||||||||||||||||||||
| 識別子タイプ | DOI | |||||||||||||||||||||
| 関連識別子 | https://doi.org/10.1103/PhysRevB.104.075153 | |||||||||||||||||||||
| 日本十進分類法 | ||||||||||||||||||||||
| 主題Scheme | NDC | |||||||||||||||||||||
| 主題 | 425 | |||||||||||||||||||||
| NCID | ||||||||||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||||||||||
| 収録物識別子 | AA11187113 | |||||||||||||||||||||
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| 収録物識別子タイプ | ISSN | |||||||||||||||||||||
| 収録物識別子 | 2469-9950 | |||||||||||||||||||||
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| 収録物識別子タイプ | ISSN | |||||||||||||||||||||
| 収録物識別子 | 2469-9969 | |||||||||||||||||||||
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| 収録物識別子タイプ | ISSN | |||||||||||||||||||||
| 収録物識別子 | 1538-4489 | |||||||||||||||||||||
| 著作権関連情報 | ||||||||||||||||||||||
| 権利情報 | Copyright (c) 2021 American Physical Society | |||||||||||||||||||||
| 出版タイプ | ||||||||||||||||||||||
| 出版タイプ | AM | |||||||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||||||||||||
| 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 | 10166 | |||||||||||||||||||||
