All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures
All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures
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DOI：
10.1103/physrevb.79.041102
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发表时间：
2009-01-01
影响因子：
3.7
通讯作者：
Ambrosch-Draxl, C.
中科院分区：
文献类型：
--
作者：
Olovsson, W.;Tanaka, I.;Ambrosch-Draxl, C.
在全电子框架下，通过完全求解电子/空穴Bethe-Salpeter方程，计算了X射线吸收近边结构谱.我们研究了从浅芯态的跃迁，包括MgO中的Mg L（2，3）边，Li卤化物LiF，LiCl，LiBr和LiI中的Li K边，以及Li（2）O。我们说明了多体方法的优势，在一个核心孔超原胞计算。这两种方案都导致强烈的束缚激子，但BSE中的电子-空穴相互作用的非局部处理结果是与实验一致的关键。
X-ray absorption near-edge structure spectra are calculated by fully solving the electron/core-hole Bethe-Salpeter equation (BSE) in an all-electron framework. We study transitions from shallow core states, including the Mg L(2,3) edge in MgO, the Li K edge in the Li halides LiF, LiCl, LiBr, and LiI, as well as Li(2)O. We illustrate the advantage of the many-body approach over a core-hole supercell calculation. Both schemes lead to strongly bound excitons, but the nonlocal treatment of the electron-hole interaction in the BSE turns out to be crucial for an agreement with experiment.