Competition between ferromagnetism and antiferromagnetism in the rutile Cr1−xVxO2 system

Otto Mustonen, Sami Vasala, Ta-Lei Chou, Jin-Ming Chen, Maarit Karppinen*

*Corresponding author for this work

    Research output: Contribution to journalArticleScientificpeer-review

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    Abstract

    We present a comprehensive computational and experimental examination of the Cr1−xVxO2 (0≤x≤0.5) system. The entire series crystallizes in the rutile structure, but the compounds exhibit significantly different magnetic properties depending on x. Lattice parameter a increases linearly with x, but the c parameter is slightly reduced due to vanadium-vanadium bonding. The V-for-Cr substitution creates Cr3+−V5+ pairs; this leads to competition between ferromagnetic (Cr4+−Cr4+) and antiferromagnetic (Cr3+−Cr3+) interactions such that the materials change from ferromagnetic to antiferromagnetic with increasing x. Weak ferromagnetic interactions arising from Cr4+ are observed even in the seemingly antiferromagnetic phases with the exception of x=0.5, which contains only Cr3+. Density functional theory calculations are performed, but they incorrectly predict the x=0.5 phase to be a half-metal. This is caused by an incorrect prediction of the oxidation states of chromium and vanadium.

    Original languageEnglish
    Article number014405
    Pages (from-to)1-10
    Number of pages10
    JournalPhysical Review B
    Volume93
    Issue number1
    DOIs
    Publication statusPublished - 6 Jan 2016
    MoE publication typeA1 Journal article-refereed

    Keywords

    • HALF-METALLIC FERROMAGNET
    • NEUTRON POWDER DIFFRACTION
    • DENSITY-FUNCTIONAL THEORY
    • X-RAY-ABSORPTION
    • VANADIUM-OXIDES
    • K-EDGE
    • CRO2
    • TEMPERATURE
    • MAGNETORESISTANCE
    • PHOTOEMISSION

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