Atomic structure and electronic properties of Ni_3Al(111) and (011) surfaces

L. Jurczyszyn; A. Krupski; S. Degen; B. Pieczyrak; M. Kralj; C. Becker; K. Wandelt

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Atomic structure and electronic properties of Ni_3Al(111) and (011) surfaces

机译：Ni_3Al（111）和（011）表面的原子结构和电子性质

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We present results of theoretical studies of the structural and electronic properties of (111) and (011) surfaces of paramagnetic Ni_3Al alloy. Atomic and electronic structures of these surfaces have been obtained from the density-functional calculations performed with the use of plane wave basis set. Our ab initio calculations show that for all considered surfaces, the topmost Al atoms are located above Ni atoms, and the structural parameters of relaxed surface systems well correspond to experimental data provided by earlier low-energy electron-diffraction measurements. The details of the calculated electronic structure of Ni_3Al(111) in the vicinity of the Fermi level were compared with the results of scanning tunneling spectroscopy (STS) measurements which we have performed for this system, and a good agreement has been found between the calculated local-density-of-states distributions and the shape of obtained STS spectra.

机译：我们介绍了顺磁性Ni_3Al合金（111）和（011）表面的结构和电子性能的理论研究结果。这些表面的原子和电子结构已经从使用平面波基组执行的密度函数计算中获得。我们的从头算计算表明，对于所有考虑的表面，最顶层的Al原子都位于Ni原子之上，并且弛豫的表面系统的结构参数与早期的低能电子衍射测量提供的实验数据相当。将计算得出的费米能级附近的Ni_3Al（111）电子结构的详细信息与我们对该系统执行的扫描隧道光谱（STS）测量结果进行了比较，发现在计算结果之间有很好的一致性局部状态密度分布和获得的STS光谱的形状。

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来源
《Physical review》 |2007年第4期|045101.1-045101.10|共10页
作者
L. Jurczyszyn; A. Krupski; S. Degen; B. Pieczyrak; M. Kralj; C. Becker; K. Wandelt;
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作者单位

Institute of Experimental Physics, University of Wroclaw, plac Maksa Borna 9, 50-204 Wroclaw, Poland;

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原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
surface states; band structure; electron density of states;

机译：表面状态带结构;状态电子密度;

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Atomic structure and electronic properties of Ni_3Al(111) and (011) surfaces

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