过渡族金属替代元素M对YFe11M系统的磁性质的影响

The effect of the substituted transitional atom M on the magnetism of the intermetallic compounds YFe_(11) M

基于密度泛函理论(DFT),采用线性缀加平面波展式结合改进的局域轨道方法(APW+lo),对具有ThMn12结构的永磁材料YFe11M(M=Sc,V等)的结构和磁性进行了计算和分析.探讨了过渡族金属替代元素M在YFe11M中系统的最佳可能占位.讨论了不同替代元素M对YFe11M系统的磁性质的影响.

Based on the density functional theory （ DFT）, using full-potential linearized augmented plane wave and improved local orbital （APW ＋ lo）, the structure and magnetism of the magnetic materials YFe11 M （ M = Ti, Si etc. ） are analyzed and calculated. The possible positions of the substitutional atom M are analyzed. The effect of the substituted atom M on the magnetism of the intermetallic compounds YFe11 M is discussed.