MoSi＿2表面电子结构

THE ELECTRONIC STRUCTURE OF MoSi_2(001)SURFACE

利用ＬＭＴＯ－ＡＳＡ方法研究了Ｃ１１＿ｂ晶体结构的ＭｏＳｉ＿２三种（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］。

he electronic stucture of three kinds of MoSi_2(001)surface with C11_b crystalstructure were studied bv using LMTO-ASA method,their surface total electronic de-nsities of states and local densities of states of surface layer as well as partial densi-ties of states,were provided and compared with the correlated atomic bulk densitiesof states.As to the stability of the surfaces,the densities of states on Fermi level’swere discussed,the Si monolayer surface is the most stable one among them,whichsupport the experimental results obtained by Kemoda et al.