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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YFe11Ti的结构和磁性进行了计算和分析.计算了YFe12,Y2Fe17,YFe11Ti的生成能,探讨了替代元素Ti的加入使YFe12系统能够保持稳定的ThMn12结构的原因以及Ti在系统中的最佳可能占位.给出了系统的晶体磁矩和各晶位原子的磁矩以及系统的电子态密度,分析了系统磁性的来源和各晶位原子磁矩的大小与其配位数和平均近邻原子距离的关系.
Based on the density functional theory (DFT), the structure and magnetism of the permanent magnetic material YFe11Ti with ThMn12 structure were calculated and analyzed by using the linearly added plane wave propagation and the improved local orbit method (APW + lo) The formation energies of YFe12, Y2Fe17 and YFe11Ti are discussed, and the reasons for the stable structure of ThMn12 in YFe12 system and the best possible place of Ti in the system are discussed. The magnetic moment of the atom and the electronic density of states of the atom, the relationship between the origin of the system magnetism and the magnetic moment of each atom is analyzed.