High spin polarization in ordered Cr 3 Co with the DO 3 structure: A first-principles study

Hongzhi Luo, Zhiyong Zhu, Li Ma, Shifeng Xu, Guangheng Wu*, Heyan Liu, Jingping Qu, Yangxian Li

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    2 Scopus citations


    The electronic structure of the highly ordered alloy Cr 3 Co with the DO 3 structure has been studied by FLAPW calculations. It is found that the ferrimagnetic state is stable and that the equilibrium lattice constant of Cr 3 Co equals 5.77 Å. A large peak in majority spin density of states (DOS) and an energy gap in minority spin DOS are observed at the Fermi level, which results in a high spin polarization of 90% in the ordered alloy Cr 3 Co. The total magnetic moment of Cr 3 Co is 3.12μ B , which is close to the ideal value of 3μ B derived from the Slater-Pauling curve. An antiparallel alignment between the moments on the Cr (A, C) sites and the Cr (B) sites is observed. Finally, the effect of lattice distortion on the electronic structure and on magnetic properties of Cr 3 Co compound is studied. A spin polarization higher than 80% can be obtained between 5.55 and 5.90 Å. With increasing lattice constant, the magnetic moments on the (A, C) sites increase and the moments on the (B, D) sites decrease. They compensate each other and make the total magnetic moment change only slightly.

    Original languageEnglish (US)
    Pages (from-to)605-610
    Number of pages6
    JournalPhysica B: Condensed Matter
    Issue number4
    StatePublished - Mar 1 2008


    • Band structure
    • Binary alloy
    • High spin polarization

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics
    • Electrical and Electronic Engineering


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