论文标题
有限温度对第一原理的结晶铝的X射线吸收光谱的影响
Finite Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles
论文作者
论文摘要
通过在平面波DFT方法中包括语音子辅助的过渡，用于计算X射线吸收光谱（XAS），我们在300 K处获得了Al K-GEDG XAS，对于两个Al $ _2 $ o $ $ _3 $阶段。 300 K XAS以$α$ -AL $ _2 $ o $ _3 $重现前边缘峰，在近似的静态粘液水平上不可见。 $γ$ -AL $ _2 $ o $ _3 $正确描述了三个实验峰中的两个。我们表明，第二个山峰从1s到混合$ S $ -P $过渡，在0 K XAS中不存在。这封信是未来应用的基础，因为该方法可推广到任何原子和边缘。
By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two Al$_2$O$_3$ phases. The 300 K XAS reproduces the pre-edge peak for $α$-Al$_2$O$_3$, which is not visible at the static-lattice level of approximation. The 300 K XAS for $γ$-Al$_2$O$_3$ correctly describes two out of the three experimental peaks. We show that the second peak arises from 1s to mixed $s$-$p$ transitions and is absent in the 0 K XAS. This letter serves as a basis for future applications, as the method is generalizable to any atom and edge.
