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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.Peer reviewe

physical review. b./physical review. b

Competition between ferromagnetism and antiferromagnetism in the rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:msub><mml:mi mathvariant="normal">r</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">V</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>system

Competition between ferromagnetism and antiferromagnetism in the rutileCr1−xVxO2system