First-principles study of L -shell iron and chromium opacity at stellar interior temperatures
First-principles study of L -shell iron and chromium opacity at stellar interior temperatures
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恒星内部温度下 L 壳层铁和铬不透明度的第一性原理研究
DOI：
10.1103/physreve.106.065202
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发表时间：
2022
影响因子：
2.4
通讯作者：
Miloshevsky, Gennady
中科院分区：
文献类型：
--
作者：
Karasiev, Valentin V.;Hu, S. X.;Shaffer, Nathaniel R.;Miloshevsky, Gennady
基于自由能密度泛函理论（DFT）的热致密物质光学性质计算方法已被应用于铁和铬ateV的壳不透明度研究。我们使用具有基态和完全依赖温度的广义梯度近似交换相关（XC）泛函的Mermin-Kohn-Sham密度泛函理论。结果表明，由于相互作用系统的总自由能由非相互作用的自由能项主导，XC在如此高的作用可以忽略不计，这与均质电子气体的估计一致。我们的DFT预测与致密等离子体模型的辐射发射率和不透明度、实际空间格林函数方法和实验测量结果进行了比较。与实验相比，这三种理论方法之间以及在Cr的束缚连续区内都发现了良好的一致性，而Fe的直接DFT计算与实验之间的差异基本上与等离子体物理模型相同。
Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying-shell opacity of iron and chromium ateV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully-temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-is negligible due to the total free energy of interacting systems being dominated by the noninteracting free-energy term, in agreement with estimations for the homogeneous electron gas. Our DFT predictions are compared with the radiative emissivity and opacity of the dense plasma model, with the real-space Green's function method, and with experimental measurements. Good agreement is found between all three theoretical methods, and in the bound-continuum region for Cr when compared with the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.