Scanning tunneling spectra of impurities in the Fe(001) surface
Scanning tunneling spectra of impurities in the Fe(001) surface
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Fe(001)表面杂质的扫描隧道光谱
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
P. Dederichs
中科院分区：
文献类型：
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作者：
N. Papanikolaou;B. Nonas;S. Heinze;R. Zeller;P. Dederichs
我们用从头算方法计算了Fe~001！表面和该表面中的3D杂质。计算采用全势Korringa-Kohn-Rostoker格林函数方法，部分采用全势线性化增广平面波方法。为了干净的Fe~001！我们证明了只有在全势处理下才能得到正确的隧穿光谱，而原子-球近似产生了不正确的结果。对于表面层中的3D杂质，由于杂质位置上的表面态，在光谱中出现了峰。我们的结果可以解释最近对Fe~001！中铬杂质的扫描隧道显微镜实验。并预测对许多其他过渡金属杂质的化学鉴定也是可能的。
We present ab initio calculations of scanning tunneling spectra for the Fe~001! surface and for 3d impurities in this surface. The calculations are performed by the full-potential Korringa-Kohn-Rostoker Green’s-function method, and also partly by the full-potential linearized augmented-plane-wave method. For the clean Fe~001! surface we demonstrate that the correct tunneling spectrum is only obtained in a full potential treatment, while the atomic-sphere approximation yields incorrect results. For 3d impurities in the surface layer, peaks appear in the spectra due to surfacelike states localized on the impurity site. Our results can explain recent scanning tunneling microscopy experiments on Cr impurities in the Fe~001! surface, and predict that chemical identification is also possible for many other transition-metal impurities.