Using the scheme of the linearized augmented plane wave and the improved local orbital (APW+lo), based on the density functional theory(DFT), the electronic structure, energy and magnetism of Y, Fe, V, Cr, YFe12-xMx(M=V, Cr, x=0~5) and Y2Fe17 were optimized, calculated and analyzed. The magnetic moments reveal that the decrease of magnetization of does not only correspond to a simple dilution of the iron sublattice magnetization, but also reduce the Fe moments as well with increasing M atoms. The effect of the substituted atom M on the magnetism of the intermetallic compounds YFe12-xMx is discussed with the electronic density of states (DOS) of Fe atom and system.%采用线性缀加平面波展式结合改进的局域轨道方法(APW+lo),基于密度泛函理论(DFT),优化、计算和分析了Y、Fe、V、Cr和YFe12-xMr(M=V、Cr；x=0～5)体系的结构和能量.系统的总磁矩和原子磁矩的计算表明,YFe12-xMx的磁矩主要来源于Fe,但是随着M浓度的增加而减小,这是因为M的加入不仅会降低体系中Fe的浓度,而且还将影响Fe之间相互作用导致Fe磁矩下降.利用计算获得的系统总的电子态密度和Fe的电子态密度对计算结果进行了分析.
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