ELECTRONIC-STRUCTURES AND MAGNETIC-PROPERTIES OF FE2P AND THE EFFECTS OF DOPING WITH NI

The first-principles self-consistent cluster method has been used to study the electronic structures and magnetic properties of Fe2P and the effect of doping with Ni. We find that, for Fe2P, the local magnetic moments of Fe(I) atoms at the tetrahedral sites are smaller than those of Fe(II) atoms at the pyramidal sites owing to the greater hybridization of Fe(I) with P; when Ni atoms replace Fe(I) atoms, the Fe(II) magnetic moment shows a slight increase and the ferromagnetism of the (Fe1-xNix)2P compounds is strengthened. However, the substitutions of Ni in Fe(II) sites reduce the Fe(I) atom magnetic moment substantially. These results are in good agreement with experiments.