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首页> 外文期刊>Physical review >Positron states at a lithium-adsorbed Al(100) surface: Two-component density functional theory simulation
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Positron states at a lithium-adsorbed Al(100) surface: Two-component density functional theory simulation

机译：锂吸附Al（100）表面上的正电子态：两组分密度泛函理论模拟

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摘要

The positron surface state and the energetics for positron reemission are investigated using two-component density functional theory (TC-DFT) in the projector augmented-wave framework. Trapping of positrons by the surface image potential and the effect of the positron band-shift energy in the surface region are appropriately described by the corrugated mirror model and the ramp potential, respectively, without empirical parameters. The results obtained for various physical quantities of positron states on a clean Al(100) surface, i.e., the affinity, work function, life-time, binding energy, and activation energy, are in good agreement with the experimental results. The positron states on Li-adsorbed Al(100) surfaces are highly dependent on the Li coverage. In particular, the work function of positronium negative ions (Ps~-) becomes negative at low Li coverage, which indicates the possible emission of Ps~- from the adsorbed surface. The present study not only elucidates the key energetics that are responsible for positron reemission from the surface, but also emphasizes the excellent performance of TC-DFT for prediction of the positron state on real surfaces.
机译：使用二分量密度泛函理论（TC-DFT）在投影机增强波框架中研究了正电子的表面态和正电子释放的能级。通过表面镜像电势俘获正电子和在表面区域中正电子带移能量的影响分别由波纹镜模型和斜波电势来描述，而没有经验参数。在干净的Al（100）表面上获得各种物理量的正电子状态的结果，即亲和力，功函数，寿命，结合能和活化能，与实验结果非常吻合。锂吸附的Al（100）表面上的正电子状态高度依赖于Li的覆盖率。特别地，在低Li覆盖率下，正电子负离子（Ps--）的功函数变为负，这表明可能从被吸附的表面发射Ps--。本研究不仅阐明了负责从表面释放正电子的关键能量学，而且强调了TC-DFT在预测实际表面上的正电子状态方面的出色性能。

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