| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2020-06-05 |
| タイトル |
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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 |
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言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ |
journal article |
| 著者 |
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） |
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言語 |
en |
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値 |
Department of Applied Mathematics and Physics, Tottori University |
| 著者所属（英） |
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言語 |
en |
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値 |
Department of Applied Mathematics and Physics, Tottori University |
| 著者所属（英） |
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言語 |
en |
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値 |
Institute of Science and Engineering, Kanazawa University |
| 著者所属（英） |
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言語 |
en |
|
値 |
Institute of Science and Engineering, Kanazawa University |
| 抄録 |
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内容記述タイプ |
Other |
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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 |
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出版者 |
American Physical Society |
| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
24699950 |
| 書誌レコードID |
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収録物識別子タイプ |
NCID |
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収録物識別子 |
AA11187113 |
| DOI |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
DOI |
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関連識別子 |
10.1103/PhysRevB.101.205120 |
| 権利 |
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権利情報 |
©2020 American Physical Society |
| 情報源 |
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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 |
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識別子タイプ |
URI |
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関連識別子 |
https://link.aps.org/doi/10.1103/PhysRevB.101.205120 |
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関連名称 |
https://link.aps.org/doi/10.1103/PhysRevB.101.205120 |
| 著者版フラグ |
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出版タイプ |
VoR |
prb101_205120.pdf (389.0 kB)
