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【分享】推荐一篇有关光学计算的文献 已有1人参与
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http://arxiv.org/abs/cond-mat/0402523v1 我在elk论坛看到的。推导过程比较清晰，同时给出了大部分光学谱的计算方法。 文章摘要和下载链接在第五楼（youzhizhe补充）。 [ Last edited by youzhizhe on 2010-11-10 at 22:20 ] |
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Linear optical properties of solids within the full-potential linearized augmented planewave method Authors: C. Ambrosch-Draxl, J. O. Sofo (Submitted on 20 Feb 2004) Abstract: We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided together with symmetry considerations and the relation between the optical constants. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intraband contributions to the dielectric tensor are given. Results are presented for the metals aluminum and gold, where we crosscheck our results by sumrules. We find that the optical spectra can be extremely sensitive to the Brillouin zone sampling. For gold, the influence of relativistic effects on the dielectic function is investigated. It is shown that the scalar-relativistic effect is much more important than spin-orbit coupling. The interpretability of the Kohn-Sham eigenstates in terms of excited states is discussed. Subjects: Other Condensed Matter (cond-mat.other); Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:cond-mat/0402523v1 [cond-mat.other] 补充下载链接： http://d.namipan.com/d/ac5149d7a ... deedf729ad097460a00 [ Last edited by youzhizhe on 2010-11-10 at 22:20 ] |
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