Abstract Using density functional theory and ultra-soft pseudopotential method based on first principles calculations, the adsorption energies, work functions, dipole moments, partial density of states, Mulliken population and charge differential densities of Cs adsorbed Al0.5Ga0.5N(0001) surfaces were calculated at the coverage of 0.25 ML. After Cs adsorption, the charges of Cs atom transfer to the Al and Ga atoms in the first molecular layer of the surface, the surface dipole moments increase, the density of states move to low energy, and the work functions decrease. The electron cloud increased after Cs adsorption, when Cs at BAl site, Ga and Cs form ionic bond, Al and Cs form covalent bond. The calculations indicate that the BAl site is the most stable adsorption site.

中文翻译：

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Al0.5Ga0.5N(0001)表面Cs吸附电子结构

摘要 利用密度泛函理论和基于第一性原理计算的超软赝势方法，Cs 吸附 Al0.5Ga0.5N(0001) 表面的吸附能、功函数、偶极矩、部分态密度、Mulliken 布居和电荷微分密度以 0.25 ML 的覆盖率计算。Cs吸附后，Cs原子的电荷转移到表面第一分子层的Al和Ga原子上，表面偶极矩增加，态密度向低能移动，功函数降低。Cs吸附后电子云增加，当Cs在BAl位点时，Ga和Cs形成离子键，Al和Cs形成共价键。计算表明，BAl 位点是最稳定的吸附位点。