Theory of antiferromagnetic ordering in Pt3Fe alloys. I. Self-consistent band-structure calculation

The band structure of the paramagnetic phase of the stoichiometric intermetallic compound Pt3Fe was calculated self-consistently using the linearised hybridised KKR scheme in the framework of the local density approximation of the exchange-correlation potential. The results of the band-structure calculations are discussed in connection with the unusual antiferromagnetic ordering in this compound near stoichiometric composition. Nesting-type features are found at the Fermi surface of the paramagnetic phase. The calculation of the static susceptibility function chi (q) demonstrates the existence of peaks for the q vectors corresponding to antiferromagnetic structures.