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Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method
https://repository.lib.tottori-u.ac.jp/records/7331
https://repository.lib.tottori-u.ac.jp/records/733135ede1be-644c-4941-85cb-ebb9ec37f5f8
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
prb101_205120.pdf (389.0 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2020-06-05 | |||||
| タイトル | ||||||
| タイトル | Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ | journal article | |||||
| 著者 |
サカキバラ, ヒロフミ
× サカキバラ, ヒロフミ× コタニ, タカオ× Obata, Masao× Oda, Tatsuki |
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| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Department of Applied Mathematics and Physics, Tottori University | |||||
| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Department of Applied Mathematics and Physics, Tottori University | |||||
| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Institute of Science and Engineering, Kanazawa University | |||||
| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Institute of Science and Engineering, Kanazawa University | |||||
| 抄録 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials—LiF, KF, NaCl, MgO, and CaO—under electric field. Then we obtain the optical dielectric constants ε∞(Slab) from the differences of the slopes of the electrostatic potential in the bulk and vacuum regions. Calculated ε∞(Slab) show very good agreement with experiments. For example, we have ε∞(Slab)=2.91 for MgO, in agreement with the experimental value ε∞(Experiment)=2.96. This is in contrast to ε∞(RPA)=2.37, which is calculated in the random-phase approximation for the bulk MgO in QSGW. After we explain the difference between the quasiparticle-based perturbation theory and the Green's-function-based perturbation theory, we interpret the large difference ε∞(Slab)−ε∞(RPA)=2.91−2.37 as the contribution from the vertex correction of the proper polarization, which determines the screened Coulomb interaction W. Our result encourages the theoretical development of the self-consistent G0W approximation along the line of QSGW self-consistency, as was performed by Shishkin, Marsman, and Kresse [Phys. Rev. Lett. 99, 246403 (2007)]. | |||||
| 書誌情報 |
Physical review. Third series. B, Condensed matter and materials physics en : Physical review. Third series. B, Condensed matter and materials physics 巻 101, p. 205120, 発行日 2020-05-15 |
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| 出版者 | ||||||
| 出版者 | American Physical Society | |||||
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| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 24699950 | |||||
| 書誌レコードID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA11187113 | |||||
| DOI | ||||||
| 関連タイプ | isIdenticalTo | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1103/PhysRevB.101.205120 | |||||
| 権利 | ||||||
| 権利情報 | ©2020 American Physical Society | |||||
| 情報源 | ||||||
| 関連名称 | H. Sakakibara, T. Kotani, M. Obata, and T. Oda. Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method. Physical review. Third series. B, Condensed matter and ma | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://link.aps.org/doi/10.1103/PhysRevB.101.205120 | |||||
| 関連名称 | https://link.aps.org/doi/10.1103/PhysRevB.101.205120 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
