用LMTO-ASA方法计算了铌的体态密度和清洁Nb(100)表面的局域态密度以及有关的表面能。所计算的体态密度与用其它方法计算的态密度符合得很好,表面能则支持了低能电子衍射(LEED)动力学计算的结果,并且通过分析表面局域态密度,提出了清洁Nb(100)表面存在表面态,表面态位于费密能级的上方。 The bulk density of niobium and the local state density of the cleaned Nb (100) surface as well as the related surface energies were calculated using the LMTO-ASA method. The calculated body density is in good agreement with the state density calculated by other methods, and the surface energy supports the LEED kinetic calculations. By analyzing the surface local density of states, a clean Nb (100 ) Surface surface state exists, the surface state is located above Fermi level.