ELECTRONIC-STRUCTURE AND MAGNETISM OF ORDERED PALLADIUM-MANGANESE ANDPALLADIUM-CHROMIUM ALLOYS

In this article are presented the results of self-consistent calculati ons based on the density functional theory (with gradient corrections) applied on ordered binary compounds of Pd with Mn and Cr. The pure me tals Pd, Mn, and Cr are also briefly considered for comparison. The re sults concerning the magnetic properties are in good agreement with th e experimental data when they are available and hence suitable for doi ng predictions on the magnetic behavior of these binary systems. All f our compounds studied present a ''giant'' moment on Mn and Cr. The res ults are interpreted in terms of orbital interactions with a special e mphasis in the evolution of the magnetic moment with the lattice param eter. In an alloy system the metal-metal interaction is generally weak er than in a pure metal, which explains the enhanced magnetic moments.