Jw. Cai et al., ELECTRONIC-STRUCTURES AND MAGNETIC-PROPERTIES OF FE2P AND THE EFFECTSOF DOPING WITH NI, Journal of physics. Condensed matter, 5(50), 1993, pp. 9307-9316
The first-principles self-consistent cluster method has been used to s
tudy 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 hybridiza
tion of Fe(I) with P; when Ni atoms replace Fe(I) atoms, the Fe(II) ma
gnetic moment shows a slight increase and the ferromagnetism of the (F
e1-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.