Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results
Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results
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DOI：
10.1063/1.469453
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发表时间：
1995-01
影响因子：
4.4
通讯作者：
A. P. Smith;J. Wiggs;H. Jónsson;Hong Yan;L. Corrales;P. Nachtigall;K. Jordan
中科院分区：
文献类型：
--
作者：
A. P. Smith;J. Wiggs;H. Jónsson;Hong Yan;L. Corrales;P. Nachtigall;K. Jordan
从理论上研究了单个Si原子在Si(100)表面上的结合能和构型。用经典势、半经验公式和密度泛函理论(DFT)对以前发表的计算结果和新的计算结果进行了详细的比较。密度泛函计算采用周期板条几何中的平面波赝势方法和采用团簇几何的基于高斯轨道的全电子方法。在局域密度近似下，团簇和板条的计算结果有很好的一致性。在交换关联能中加入梯度校正可以显著提高绝对结合能，并根据所用交换关联泛函的不同改变相对能高达0.3-0.5 eV。在约0.6-0.9 eV能级，用经典势能得到的结合能和相对能与梯度修正的密度泛函理论能不一致，而且大多数发现不同的局域能.
The binding energies and configurations for single Si adatoms on the Si(100) surface are investigated theoretically. Detailed comparisons between previously published and new calculations using classical potentials, semiempirical formulations, and density functional theory (DFT) are made. The DFT calculations used both the plane‐wave‐pseudopotential approach in a periodic slab geometry and the Gaussian‐orbital based all‐electron approach employing cluster geometries. In the local‐density approximation excellent agreement between the cluster and slab results was obtained. Inclusion of gradient corrections to the exchange‐correlation energy significantly improves absolute binding energies and changes relative energies by as much as 0.3–0.5 eV depending on the particular exchange‐correlation functional used. Binding energies and relative energies obtained using the classical potentials disagree with the gradient corrected DFT energies at about the 0.6–0.9 eV level, and most find qualitatively different local...