Comparing photonic band structure calculation methods for diamond and pyrochlore crystals
Comparing photonic band structure calculation methods for diamond and pyrochlore crystals
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DOI：
10.1364/oe.17.006952
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发表时间：
2009-04-27
期刊：
影响因子：
3.8
通讯作者：
van Blaaderen, A.
中科院分区：
文献类型：
--
作者：
Vermolen, E. C. M.;Thijssen, J. H. J.;van Blaaderen, A.
本文用KKR和平面波方法研究了密排胶体金刚石和焦绿石结构的光子能带图。此外，发生的带隙已被调查的二元Laves结构和它们的组成大，小球体子结构。最近的研究表明，这些Laves结构为通过自组织制备金刚石和烧绿石结构提供了可能性。这两种计算方法的比较打开了研究结果的有效性和收敛性的可能性，这在过去一直是钻石相关结构的问题。KKR计算系统地给出了比平面波计算更低的差距宽度值。这种差异可以部分归因于收敛问题的平面波代码时，接触点的两个球体重合的网格。(C)2009年美国光学学会
The photonic band diagrams of close-packed colloidal diamond and pyrochlore structures, have been studied using Korringa-Kohn-Rostoker (KKR) and plane-wave calculations. In addition, the occurrence of a band gap has been investigated for the binary Laves structures and their constituent large- and small-sphere substructures. It was recently shown that these Laves structures give the possibility to fabricate the diamond and pyrochlore structures by self-organization. The comparison of the two calculation methods opens the possibility to study the validity and the convergence of the results, which have been an issue for diamond-related structures in the past. The KKR calculations systematically give a lower value for the gap width than the plane-wave calculations. This difference can partly be ascribed to a convergence issue in the plane-wave code when a contact point of two spheres coincides with the grid. (C) 2009 Optical Society of America