The stabilization effect of the substituted atoms and the magnetism for intermetallic compounds YFe_12-xV_x

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.