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Accurate quasiparticle calculation of x-ray photoelectron spectra of solids
http://hdl.handle.net/10131/00011962
http://hdl.handle.net/10131/0001196274b2e682-8c12-4af0-9f7d-c6610513ab92
名前 / ファイル | ライセンス | アクション |
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Aoki_2018_J._Phys.%3A_Condens._Matter_30_21LT01.pdf (948.4 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2018-08-23 | |||||
タイトル | ||||||
タイトル | Accurate quasiparticle calculation of x-ray photoelectron spectra of solids | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題 | XPS, first-principles calculation, Green’s function, many-body perturbation theory, GW approximation, core electron binding energy, relaxation energy | |||||
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 | |||||
著者 |
Aoki, Tsubasa
× Aoki, Tsubasa× Ohno, Kaoru |
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著者所属 | ||||||
Department of Physics, Yokohama National University | ||||||
著者所属 | ||||||
Department of Physics, Yokohama National University | ||||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method. | |||||
書誌情報 |
Journal of Physics: Condensed Matter 巻 30, 号 21, 発行日 2018-05-02 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1361648X | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA12471247 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1088/1361-648X/aabdfe | |||||
権利 | ||||||
権利情報 | © 2018 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
出版者 | ||||||
出版者 | IOP Publishing |