All-electron first-principles calculations of clean surface properties of low-Miller-index Al surfaces
All-electron first-principles calculations of clean surface properties of low-Miller-index Al surfaces
复制标题
DOI：
10.1103/physrevb.71.195416
复制
发表时间：
2005-05-01
影响因子：
3.7
通讯作者：
Da Silva, JLF
中科院分区：
文献类型：
--
作者：
Da Silva, JLF
我们报告了一个系统的理论研究的清洁表面性质的Al（111），Al（100），和Al（110）表面作为膜厚度的函数，采用厚达32埃的平板。我们的计算是基于密度泛函理论采用全电子全势线性缀加平面波（FLAPW）方法。我们的结果清楚地表明，表面能，功函数，层间弛豫，费米能级的总态密度作为穿刺厚度的函数的周期性振荡行为，然而，在F点的占用带宽没有发现类似的行为。如预期的那样，振荡的幅度随着板中层数的增加而减小。我们发现Al（111）和Al（110）的振荡周期几乎相同，而Al（100）的功函数和层间弛豫表现出更大的振荡周期与Al（111）和Al（110）表面相比，这是根据表面态深入Al（100）表面的体区域来解释的。本文讨论了这一新的物理结果，以及我们的FLAPW计算与现有实验结果之间的一致性。
We report a systematic theoretical study of the clean surface properties of the Al(111), Al(100), and Al(110) surfaces as function of the film thickness employing slabs with thicknesses up to 32 angstrom. Our calculations are based on density functional theory employing the all-electron full-potential linearized augmented plane-wave (FLAPW) method. Our results show clearly a periodic oscillatory behavior of the surface energies, work functions, interlayer relaxations, total density of states at the Fermi level as function of the stab thickness, however, similar behavior is not found for the occupied bandwidth at the F point. The magnitude of the oscillations decrease with an increase of the number of layers in the slab, as expected. We found that the period of the oscillations are almost the same for Al(111) and Al(110), however, the work functions and interlayer relaxations obtained for Al(100) show oscillations with a larger period (almost by a factor of two) compared to the Al(111) and AI(110) surfaces, which are explained in terms of the deep penetration of the surface states into the bulk region of the Al(100) surface. This new physical result, as well as the agreement between our FLAPW calculations and the available experimental results, axe discussed in this paper.