The stabilization effect of the substituted atoms and the magnetism for intermetallic comp

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

YFe_12-xV_x

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【期刊名称】《中国科学》 【年(卷),期】2010(000)007

【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. 【总页数】5页(P.1239-1243) 【

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YFe12-

xVx;density;functional;theory(DFT);magnetic;moment;stabilization 【作者】佚名 【作者单位】; 【正文语种】英文 【中图分类】N