Does density-functional theory predict a spin-density-wave ground state for Cr?

R Hafner, Daniel Spisak, Robert Lorenz, Juergen Hafner

    Publications: Contribution to journalArticlePeer Reviewed

    Abstract

    We present ab initio spin-density-functional investigations of static long-period spin-density waves (SDWs) in Cr. Calculations performed in the generalized-gradient approximation (GGA) and using both projector-augmented-wave and muffin-tin orbital techniques show that the overestimation of the strength of the antiferromagnetism suppresses the formation of an SDW. In the local density approximation we find that a static SDW is also higher in energy than a commensurate antiferromagnetic structure, but with an energy difference that tends towards zero as the lattice constant shrinks to its low-temperature limit. A possible scenario for the origin of the observed SDW state is developed.
    Original languageEnglish
    Article numberL239
    JournalJournal of Physics: Condensed Matter
    Volume13
    Issue number11
    DOIs
    Publication statusPublished - 2001

    Austrian Fields of Science 2012

    • 1030 Physics, Astronomy

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