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    題名: Mechanism for linear and nonlinear optical effects in β−BaB2O4 crystals
    作者: Lin, Jiao;Lee, Ming-hsien;Liu, Zhi-ping;Chen, Chuangtian;Pickard, C. J.
    貢獻者: 淡江大學物理學系
    關鍵詞: INITIO TOTAL-ENERGY;2ND-HARMONIC GENERATION;ELECTRONIC-STRUCTURE;FIRST-PRINCIPLES;SEMICONDUCTORS;PSEUDOPOTENTIALS;LIB3O5;SUSCEPTIBILITY;BAB2O4;COEFFICIENTS
    日期: 1999-11
    上傳時間: 2013-07-09 15:21:16 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: Electronic structure calculations of beta-BaB2O4 from first principles are performed based on a plane-wave pseudopotential method, and the linear optical properties are then obtained. The static second-harmonic generation (SHG) coefficients are calculated at the independent-particle level with a formalism originally given by Aversa and Sipe [Phys. Rev. B 52, 14 636 (1995)] and later rearranged by Rashkeev et al. [Phys. Rev. B 57, 3905 (1998)] to explicitly show Kleinman's symmetry. The formalism is improved to be more efficient in reducing the k points necessary for convergence. A real-space atom-cutting method is suggested to analyze the respective contributions of various transitions among ions and ion groups to optical response. The contribution of the cation Ba to SHG effects is found to be not important but non-negligible, while its contribution to birefringence is negligible.
    關聯: Physical Review B (Condensed Matter and Materials Physics) 60(19), pp.13380-13389
    DOI: 10.1103/PhysRevB.60.13380
    顯示於類別:[物理學系暨研究所] 期刊論文

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