Competition between ferromagnetism and antiferromagnetism in the rutile Cr1-xVxO2 system
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© 2016 American Physical Society (APS). This is the accepted version of the following article: Mustonen, Otto & Vasala, Sami & Chou, Ta-Lei & Chen, Jin-Ming & Karppinen, Maarit. 2016. Competition between ferromagnetism and antiferromagnetism in the rutile Cr1-xVxO2 system. Physical Review B. Volume 93, Issue 1. 10. DOI: 10.1103/physrevb.93.014405, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.014405.
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School of Chemical Technology |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2016
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Language
en
Pages
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.Description
Keywords
half-metals, CrO2, rutile, magnetic materials, density functional theory
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Citation
Mustonen, Otto & Vasala, Sami & Chou, Ta-Lei & Chen, Jin-Ming & Karppinen, Maarit. 2016. Competition between ferromagnetism and antiferromagnetism in the rutile Cr1-xVxO2 system. Physical Review B. Volume 93, Issue 1. 10. DOI: 10.1103/physrevb.93.014405.
