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首页> 外文期刊>Journal of Physics. Condensed Matter >Very-low-energy electron diffraction from TiS2: experiment and ab initio theory
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Very-low-energy electron diffraction from TiS2: experiment and ab initio theory

机译:TiS2的超低能电子衍射:实验和从头算理论

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An experimental and theoretical study of very-low-energy electron diffraction from the (0001) surface of 1T TiS2 is presented. The normal incidence electron transmission spectrum is measured up to 37 eV above the Fermi level. Ab initio calculations of the spectra are performed with the full-potential extended linear augmented plane wave k.p method. The experimental spectrum is interpreted in terms of the unoccupied complex band structure (CBS) of the semi-infinite crystal. Three CBS branches responsible for the electron transmission at normal incidence are determined. The role of inelastic scattering is discussed. The energy dependence of the optical potential V-i is determined from the shape of the experimental spectral structures. A sharp increase of V-i at 21.5 eV is detected, which is associated with a plasmon peak in the electron energy-loss function.
机译:进行了从1T TiS2(0001)表面非常低能电子衍射的实验和理论研究。在比费米能级高37 eV的位置测量到法向入射电子传输光谱。频谱的从头算是通过全势扩展线性增强平面波k.p方法进行的。根据半无限晶体的未占据复带结构(CBS)解释了实验光谱。确定了负责垂直入射电子传输的三个CBS分支。讨论了非弹性散射的作用。光学势V-i的能量依赖性由实验光谱结构的形状确定。检测到V-i在21.5 eV处急剧增加,这与电子能量损失函数中的等离激元峰有关。

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