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Spin-orbit coupling induced band structure change and orbital character of epitaxial IrO_2 films

机译：自旋轨道耦合引起的外延IrO_2薄膜的能带结构变化和轨道特性

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摘要

We investigated the electronic structure of IrO_2 to address the controversy regarding spin-orbit coupling (SOC) effects in metallic 5d transition-metal oxides. Two issues have come to the forefront: (1) SOC effects on electronic structure and physical properties of IrO_2 and (2) the possible formation of a novel ground state in this material, the J_(eff) = 1/2 state. To better understand the SOC mechanism, we grew epitaxial IrO_2 films whose dc resistivity values were comparable with those of a single crystal. We obtained polarization-dependent optical and x-ray absorption spectra (XAS) and compared these results with those acquired using the generalized gradient approximation (GGA) and GGA + SOC calculations. From the optical spectra, peak structures were identified at 0.4 and 2.0 eV, which could only be explained using the GGA + SOC calculation. This suggests that SOC plays an important role in the electronic structure of IrO_2. From the polarization-dependent O 1s XAS spectra, we observed that the empty state near the Fermi level lacks involvement of an Ir d_(xy) orbital. Despite the importance of SOC in IrO_2, the J_(eff) = 1/2 state does not form in metallic IrO_2.
机译：我们研究了IrO_2的电子结构，以解决有关金属5d过渡金属氧化物中自旋轨道耦合（SOC）效应的争议。最重要的问题有两个：（1）SOC对IrO_2的电子结构和物理性质的影响；（2）在这种材料中可能形成新的基态，即J_（eff）= 1/2态。为了更好地了解SOC机理，我们生长了外延IrO_2膜，其直流电阻率值可与单晶媲美。我们获得了偏振相关的光学和X射线吸收光谱（XAS），并将这些结果与使用广义梯度近似（GGA）和GGA + SOC计算获得的结果进行了比较。从光谱中可以看出，峰结构在0.4和2.0 eV处识别，只能使用GGA + SOC计算来解释。这表明SOC在IrO_2的电子结构中起重要作用。从偏振相关的O 1s XAS光谱中，我们观察到费米能级附近的空态缺乏Ir d_（xy）轨道的参与。尽管SOC在IrO_2中很重要，但在金属IrO_2中却没有形成J_（eff）= 1/2态。

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  • 来源
    《Physical review》 |2016年第4期|045104.1-045104.5|共5页
  • 作者

    Woo Jin Kim; So Yeun Kim; Choong H. Kim; Chang Hee Sohn; O. B. Korneta; Seung Chul Chae; Tae Won Noh;

  • 作者单位

    Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Republic of Korea,Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Republic of Korea;

    Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Republic of Korea,Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Republic of Korea;

    Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Republic of Korea,Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Republic of Korea;

    Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Republic of Korea,Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Republic of Korea;

    Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Republic of Korea,Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Republic of Korea;

    Department of Physics Education, Seoul National University, Seoul 151-747, Republic of Korea;

    Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Republic of Korea,Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Republic of Korea;

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