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中国物理学会期刊

MoSi2表面电子结构

CSTR: 32037.14.aps.43.803

THE ELECTRONIC STRUCTURE OF MoSi2(001)SURFACE

CSTR: 32037.14.aps.43.803
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  • 利用LMTO-ASA方法研究了C11b晶体结构的MoSi2三种(001)表面电子结构,分别给出了三种不同表面总体态密度和表面层原子局域态密度及分波态密度,与体结构相关原子态密度作了对比,并对费密能级上的态密度作了比较讨论。就表面稳定性而言,以Mo原子为表层原子的表面结构最不稳定,以单层si原子为表面的表面结构最稳定,该结论支持了T.Komeda等的实验结果[15]。

     

    The electronic stucture of three kinds of MoSi2(001)surface with C11b crystal structure were studied by using LMTO一ASA method, their surface total electronic densities of states and local densities of states of surface layer as well as partial densities of states, were provided and compared with the correlated atomic bulk densities of states. As to the stability of the surfaces, the densities of states on Fermi level's were discussed, the Si monolayer surface is the most stable one among them, which support the experimental results obtained by Kemoda et al.

     

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