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    題名: First-principles analysis of the optical properties of structural disorder in SiO2 glass
    作者: Tamura, Tomoyuki;Ishibashi, Shoji;Tanaka, Shingo;Kohyama, Masanori;Lee, Ming-Hsien
    貢獻者: 淡江大學物理學系
    日期: 2008-02
    上傳時間: 2013-07-09 15:16:24 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: We have carried out a band-resolved analysis of the optical absorption spectra of structural disorder in SiO2 glass by using a first-principles method, where dominant orbitals involved in the absorption spectra can be analyzed. We provided a strong theoretical support to a model where heavily strained bonds in three-membered ring structures affect the fundamental absorption edge. We found that the main absorption peak induced by an oxygen vacancy can be ascribed to a transition between the occupied and unoccupied defect states consisting of Si-Si and neighboring O orbitals due to the structural disorder. The present scheme is effective for analyzing the relationship between microscopic atomic structures and macroscopic optical properties.
    關聯: Physical Review B (Condensed Matter and Materials Physics) 77(8), 085207(8pages)
    DOI: 10.1103/PhysRevB.77.085207
    顯示於類別:[物理學系暨研究所] 期刊論文

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