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

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2016-01-06
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Mcode
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Language
en
Pages
10
1-10
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PHYSICAL REVIEW B, Volume 93, issue 1
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.
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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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Citation
Mustonen , O , Vasala , S , Chou , T-L , Chen , J-M & Karppinen , M 2016 , ' Competition between ferromagnetism and antiferromagnetism in the rutile Cr1−xVxO2 system ' , Physical Review B , vol. 93 , no. 1 , 014405 , pp. 1-10 . https://doi.org/10.1103/PhysRevB.93.014405