Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system

• YASUIKE, Tomokazu

• NOBUSADA, Katsuyuki

抄録

Our recently developed open-boundary cluster model (OCM), which allows us to calculate electronic states of a semi-infinite adsorbate-surface system with a finite-small cluster, has been implemented in first-principles calculations to investigate excited states of a real system of a low-coverage Cs/Cu(111). The first-principles calculations are based on a real-space density functional theory (DFT) approach, and the Cs/Cu(111) system is reasonably represented in terms of a cluster of CsCu13 within the OCM approach. An absorption spectrum and the lifetime of excited states of the system are calculated successfully within the linear-response approximation, and the computed results qualitatively agree with experimental observations. Such excited properties are difficult to calculate by using a conventional cluster model (CCM) approach. Despite these advantages, the OCM-DFT approach requires a computational cost almost identical to the cost of CCM.

収録刊行物

• Physical Review B

  Physical Review B 84 245408-, 2011-12-08

  American Physical Society (APS)

キーワード

• Condensed Matter Physics
• Electronic, Optical and Magnetic Materials

詳細情報

• CRID: 1050564287700780800
• NII論文ID: 120005511760
• ISSN: 10980121
• ISSN: 1550235X
• DOI: 10.1103/physrevb.84.245408
• Web Site: https://ouj.repo.nii.ac.jp/records/8232
• Web Site: http://link.aps.org/article/10.1103/PhysRevB.84.245408
• Web Site: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.84.245408/fulltext
• 本文言語コード: en
• 資料種別: journal article
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