Electronic structure and magnetism of ordered palladium-manganese and palladium-chromium alloys

In this article are presented the results of self-consistent calculations based on the density functional theory (with gradient corrections) applied on ordered binary compounds of Pd with Mn and Cr. The pure metals Pd, Mn, and Cr are also briefly considered for comparison. The results concerning the magnetic properties are in good agreement with the experimental data when they are available and hence suitable for doing predictions on the magnetic behavior of these binary systems. All four compounds studied present a "giant" moment on Mn and Cr. The results are interpreted in terms of orbital interactions with a special emphasis in the evolution of the magnetic moment with the lattice parameter. In an alloy system the metal-metal interaction is generally weaker than in a pure metal, which explains the enhanced magnetic moments.