Ab initio calculations of Si, As, S, Se, and Cl adsorption on Si(001) surfaces.
Ab initio calculations of Si, As, S, Se, and Cl adsorption on Si(001) surfaces.
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DOI：
10.1103/physrevb.47.1898
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发表时间：
1993-01
期刊：
影响因子：
--
通讯作者：
Krüger;Pollmann
中科院分区：
文献类型：
--
作者：
Krüger;Pollmann
采用自洽的总能量方法，从第一性原理出发，计算了IV族至VII族原子在半无限Si（001）衬底上的最佳吸附几何构型和表面能带结构.计算是基于局域密度近似，并采用非本地，范数守恒赝势与高斯轨道基组。采用散射理论方法和单粒子绿色函数，适当地考虑了半无限大的基底几何形状
Optimal adsorption geometries and respective surface band structures for monolayers of group-IV to group-VII adatoms on semi-infinite Si(001) substrates have been calculated from first principles using a self-consistent total-energy scheme. The calculations are based on the local-density approximation and employ nonlocal, norm-conserving pseudopotentials together with Gaussian orbital basis sets. The semi-infinite geometry of the substrate is properly taken into account by employing our scattering theoretical method together with one-particle Green's functions