Density functional calculations of the reflectivity of shocked xenon with ionization based gap corrections
Density functional calculations of the reflectivity of shocked xenon with ionization based gap corrections
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DOI：
10.1002/ctpp.200510034
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发表时间：
2005-01-01
影响因子：
1.6
通讯作者：
Desjarlais, MP
中科院分区：
文献类型：
--
作者：
Desjarlais, MP
冲击压缩氙的反射系数的实验结果[1]与密度泛函理论（DFT）的量子分子动力学计算结果进行了比较。在Kubo-Greenwood形式主义内计算光学电导率的真实的部分，并且Kramers-Kronig关系用于生成反射率和其他光学性质。与非理想等离子体理论[2]相比，DFT计算的一致性有所提高，但与数据的显著差异仍然存在。由于DFT在各种局域密度近似中倾向于低估带隙而高估自由电子布居，因此我们使用[2]中的电离来校正DFT带隙。这一结果大大改善了与氙反射率数据的一致性，并展示了一种新的方法来校正DFT带隙。(c)2005 WILEY-VCH Verlag GmbH & Co. KGaA，魏因海姆
Experimental results [1] for the reflection coefficient of shock compressed xenon are compared with results from quantum molecular dynamics calculations with density functional theory (DFT). The real part of the optical conductivity is calculated within the Kubo-Greenwood formalism and the Kramers-Kronig relations are used to generate the reflectivity and other optical properties. Improved agreement over non-ideal plasma theory [2] is found with the DFT calculations, but significant differences with the data remain. Since DFT in the various local density approximations tends to underestimate the band gap and overestimate the free electron population, we have used the ionizations from [2] to correct the DFT band gaps. This results in much improved agreement with the xenon reflectivity data and demonstrates a new approach to correcting DFT band gaps. (c) 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim