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首页> 外文期刊>Physical review >Competition between ferromagnetism and antiferromagnetism in the rutile Cr_(1-x)V_xO_2 system
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Competition between ferromagnetism and antiferromagnetism in the rutile Cr_(1-x)V_xO_2 system

机译：金红石Cr_（1-x）V_xO_2系统中铁磁性和反铁磁性之间的竞争

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摘要

We present a comprehensive computational and experimental examination of the Cr_(1-x)V_xO_2 (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 Cr~(3+)-V~(5+) pairs; this leads to competition between ferromagnetic (Cr~(4+)-Cr~(4+)) and antiferromagnetic (Cr~(3+)-Cr~(3+)) interactions such that the materials change from ferromagnetic to antiferromagnetic with increasing x. Weak ferromagnetic interactions arising from Cr~(4+) are observed even in the seemingly antiferromagnetic phases with the exception of x = 0.5, which contains only Cr~(3+). 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.
机译：我们目前对Cr_（1-x）V_xO_2（0≤x≤0.5）系统进行全面的计算和实验检查。整个系列在金红石结构中结晶，但是这些化合物根据x表现出明显不同的磁性。晶格参数a随x线性增加，但由于钒-钒键合，c参数略有减少。 Cr的V-取代产生Cr〜（3 +）-V〜（5+）对;这导致铁磁（Cr〜（4 +）-Cr〜（4+））与反铁磁（Cr〜（3 +）-Cr〜（3+））相互作用之间的竞争，从而随着材料的增加，材料从铁磁变为反铁磁X。甚至在看似反铁磁相中也观察到了由Cr〜（4+）引起的弱铁磁相互作用，但x = 0.5除外，x = 0.5仅包含Cr〜（3+）。进行了密度泛函理论计算，但它们错误地将x = 0.5相预测为半金属。这是由于对铬和钒的氧化态的错误预测所致。

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  • 来源
    《Physical review》 |2016年第1期|014405.1-014405.10|共10页
  • 作者

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

  • 作者单位

    Department of Chemistry, Aalto University, FI-00076 AALTO, Finland;

    Department of Chemistry, Aalto University, FI-00076 AALTO, Finland,Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federate de Lausanne (EPFL), 1015 Lausanne, Switzerland;

    Department of Chemistry, Aalto University, FI-00076 AALTO, Finland;

    National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan;

    Department of Chemistry, Aalto University, FI-00076 AALTO, Finland;

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