First principles multiplet calculations of the calcium L2, 3 x-ray absorption spectra of CaO and CaF2
First principles multiplet calculations of the calcium L2, 3 x-ray absorption spectra of CaO and CaF2
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DOI：
10.1088/0953-8984/23/14/145501
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发表时间：
2011-04
期刊：
影响因子：
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通讯作者：
P. Miedema;Hidekazu Ikeno;Hidekazu Ikeno;F. D. Groot
中科院分区：
文献类型：
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作者：
P. Miedema;Hidekazu Ikeno;Hidekazu Ikeno;F. D. Groot
第一性原理计算进行解释的L2，3 x射线吸收光谱的氧化钙和氟化钙。第一性原理计算是基于组态相互作用（CI）计算使用完全相对论分子旋量。第一原理的结果进行了比较，实验数据和计算的基础上的半经验晶体场多重态模型，也对多通道多重散射方法。我们表明，CI计算显示出良好的协议与实验，无论是散装和表面实验。与实验和理论模型之间的其余差异进行了详细讨论。
First principles calculations are performed for the interpretation of the L2, 3 x-ray absorption spectrum of calcium oxide and calcium fluoride. The first principles calculations are based on configuration interaction (CI) calculations using fully relativistic molecular spinors. The first principles results are compared to experimental data and also to calculations based on a semi-empirical crystal field multiplet model and also on a multichannel multiple scattering method. We show that the CI calculations show good agreement with experiment, both for bulk and for surface experiments. The remaining differences with experiment and between the theoretical models are discussed in detail.