摘要
Based on the density functional theory(DFT),using linearized augmented plane wave and improved local orbital(APW+lo),the structures and energies of Y,Fe,V,FeV,YFe12-xVx,and Y2Fe17 are optimized and calculated.It is explained that the pure YFe12 with ThMn12-type structure does not exist,and replacing a small fraction of vanadium can stabilize the structure.The local magnetic moments reveal that the decrease of magnetization of YFe12-xVx does not only correspond to a simple dilution of the iron sublattice magnetization,but also reduce the Fe moments as well with increasing vanadium content.
Based on the density functional theory(DFT),using linearized augmented plane wave and improved local orbital(APW+lo),the structures and energies of Y,Fe,V,FeV,YFe12-xVx,and Y2Fe17 are optimized and calculated.It is explained that the pure YFe12 with ThMn12-type structure does not exist,and replacing a small fraction of vanadium can stabilize the structure.The local magnetic moments reveal that the decrease of magnetization of YFe12-xVx does not only correspond to a simple dilution of the iron sublattice magnetization,but also reduce the Fe moments as well with increasing vanadium content.
基金
supported by the Foundation of Science and Technology of China Academy of Engineering Physics (Grant No. 20040863)
