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Structural, magnetic and electronic properties of CrO2 at multimegabar pressures

机译：CRO2的结构，磁性和电子性质在多重达压力下

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摘要

As the only half-metallic ferromagnetic material in 3d transition metal dioxides, CrO2 has attracted great scientific interest from materials science to physical chemistry. Here, an investigation into the structural, magnetic and electronic properties of CrO2 under high pressure has been conducted by first-principles calculations based on density functional theory. Static calculations have predicted that CrO2 undergoes structural transitions with the sequence of rutile-type -> CaCl2-type -> pyrite-type -> Pnma -> (Fe2P-type ->) I4/mmm at high pressures. In addition, a transition from the ferromagnetic state to the non-magnetic state with the magnetic collapse of Cr is observed in CrO2 at the pyrite-Pnma transition. This transition also delocalizes the 3d electrons of Cr and leads to a metallic character of CrO2. The equation of state, elasticity and band gap for each energetically favorable phase of CrO2 are determined. Our results not only bridge the gap about the high-pressure behavior of CrO2 in previous studies but also extend our understanding of its properties up to multimegabar conditions. According to previous data and present results, we further discuss and summarize the high-pressure behavior of various AO(2) compounds. This can contribute to investigating properties of other AO(2) compounds or exploring novel materials at high pressures.
机译：作为3D过渡金属二氧化碳中唯一的半金属铁磁材料，CRO2吸引了物质科学的巨大科学兴趣。这里，通过基于密度泛函理论的一致性计算，对高压下的CRO2的结构，磁性和电子性质进行了研究。静态计算预测，CRO2在高压下用金红石型 - > CaCl2型 - > PNMA - > PNMA - >（Fe2P型 - >）I4 / MMM序列进行结构转变。另外，在吡啶-PNMA转换的CRO2中观察到从铁磁状态与CR磁性塌陷的非磁性塌陷的过渡。该转变还将Cr的3D电子划分并导致CRO2的金属特性。确定了CRO2的每个能量良好相位的状态的等式，弹性和带隙。我们的结果不仅弥合了对先前研究中CRO2的高压行为的差距，而且还将对其性质的理解扩展到多重条件。根据以前的数据和目前的结果，我们进一步讨论并总结了各种AO（2）化合物的高压行为。这可以有助于研究其他AO（2）化合物的性质或在高压下探索新材料。

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  • 来源
    《RSC Advances》 |2018年第43期|共10页
  • 作者

    Huang Shengxuan; Wu Xiang; Niu Jingjing; Qin Shan;

  • 作者单位

    Peking Univ Sch Earth &

    Space Sci Key Lab Orogen Belts &

    Crustal Evolut MOE Beijing 100871 Peoples R China;

    China Univ Geosci State Key Lab Geol Proc &

    Mineral Resources Wuhan 430074 Hubei Peoples R China;

    Peking Univ Sch Earth &

    Space Sci Key Lab Orogen Belts &

    Crustal Evolut MOE Beijing 100871 Peoples R China;

    Peking Univ Sch Earth &

    Space Sci Key Lab Orogen Belts &

    Crustal Evolut MOE Beijing 100871 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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