采用总能赝势平面波方法计算了ⅥB族过渡金属Cr,Mo和W不同晶体结构的晶格常数、总能和态密度,总能计算结果确定3种元素的晶格稳定性顺序为?Ghcp-bcc>?Gfcc-bcc>0,其中bcc结构最稳定,与实验结果一致。电子结构的计算结果表明:Cr,Mo和W的s态电子极大向p态转化,部分向d态转化,增强了化学键的结合能力,形成了较高的晶体结合能,使得重金属的晶格更稳定。 The lattice constants, total energy and density of states for the ⅥB transition metals Cr, Mo and W were calculated by the total energy pseudopotential plane wave method. The calculated results of the total energies determined the lattice order of the three elements as G Ghcp- bcc>? Gfcc-bcc> 0, of which bcc structure is the most stable, consistent with the experimental results. The calculated results of the electronic structure show that the s-state electrons of Cr, Mo and W are greatly transformed to the p-state and partially to the d-state, which enhances the bonding ability of the chemical bonds and forms a high crystal-binding energy, more stable.