GSM演进的增强数据速率
材料科学
K-边
氧烷
能量(信号处理)
物理
扩展X射线吸收精细结构
吸收(声学)
计算物理学
原子物理学
X射线吸收精细结构
电子结构
分子物理学
作者
Isao Tanaka,Teruyasu Mizoguchi
标识
DOI:10.1088/0953-8984/21/10/104201
摘要
Computational methods for theoretical x-ray absorption near edge structure (XANES) and energy loss near edge structure (ELNES) are classified into a few groups. Depending on the absorption (or excitation) edge, required accuracy and desired information, one needs to select the most suitable method. In this paper, after providing a map of available computational methods, some examples of first-principles calculations of XANES/ELNES for selected wide gap materials are given together with references. For ZnO, for example, experimental spectra at three edges, Zn K, L(3), and O K, including their orientation dependence, are well reproduced by the supercell calculations with a core hole. Good agreement between theoretical and experimental spectra of ZnO alloys can also be seen. Theoretical fingerprints are satisfactorily obtained in this way. However, there are remaining issues beyond 'good agreements' which need to be solved in the future.
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