Abstract
Electronic structure and ground-state properties of Pt-Fe and Ni-Fe alloys have been studied theoretically with use of the LMTO method for several concentrations and various magnetic phases. For Pt-Fe systems the non-magnetic and ferromagnetic phases of PtFe3, Pt2Fe2 and Pt3Fe have been studied in the range of (−30%, +10%) Veq. A similar study has been carried out for Fe3Ni, Fe5Ni3 and Fe2Ni2. The calculations disclose that many anomalies observed for the Ni-Fe system, traditionally associated with invar behaviour, can be accounted for and explained within the one-electron model. In particular, the origin of the deviation of the magnetic moment of the Ni-Fe system from the Slater-Pauling curve and the absence of such a deviation for the Pt-Fe system is discussed, as well as the local magnetic moments, bulk moduli and equilibrium lattice constants.
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