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Effect of spin orbit coupling and Hubbard U on the electronic structure of IrO_2

机译：自旋轨道耦合和Hubbard U对IrO_2电子结构的影响

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摘要

We have studied in detail the electronic structure of IrO_2 including spin orbit coupling (SOC) and electron-electron interaction, both within the generalized gradient approximation plus Hubbard U (GGA+U) and GGA plus dynamical mean field theory (GGA+DMFT) approximations. Our calculations reveal that the Ir t_(2g) states at the Fermi level largely retain the J_(eff) = 1/2 character, suggesting that this complex spin orbit entangled state may be robust even in metallic IrO_2. We have calculated the phase diagram for the ground state of IrO_2 as a function of U and find a metal insulator transition that coincides with a magnetic phase change, where the effect of SOC is only to reduce the critical values of U necessary for the transition. We also find that dynamic correlations, as given by the GGA+DMFT calculations, tend to suppress the spin-splitting, yielding a Pauli paramagnetic metal for moderate values of the Hubbard U. Our calculated optical spectra and photoemission spectra including SOC are in good agreement with experiment, demonstrating the importance of SOC in IrO_2.
机译：我们已经详细研究了IrO_2的电子结构，包括自旋轨道耦合（SOC）和电子-电子相互作用，均在广义梯度近似加Hubbard U（GGA + U）和GGA加上动力学平均场论（GGA + DMFT）近似范围内。我们的计算表明，费米能级的Ir t_（2g）状态在很大程度上保留了J_（eff）= 1/2特征，这表明即使在金属IrO_2中，这种复杂的自旋轨道纠缠态也可能很健壮。我们已经计算了IrO_2基态作为U的函数的相图，并找到了与磁相变一致的金属绝缘体跃迁，其中SOC的作用只是降低了跃迁所需的U临界值。我们还发现，GGA + DMFT计算得出的动态相关趋向于抑制自旋分裂，产生适中的Hubbard U值的Pauli顺磁性金属。我们计算出的光谱和包括SOC的光发射光谱一致通过实验证明了SOC在IrO_2中的重要性。

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  • 来源
    《Physical review》 |2014年第15期|155102.1-155102.7|共7页
  • 作者

    S. K. Panda; S. Bhowal; A. Delin; O. Eriksson; I. Dasgupta;

  • 作者单位

    Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India;

    Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India;

    Department of Materials and Nanophysics, School of Information and Communication Technology, Electrum 229, Royal Institute of Technology (KTH), SE-16440 Kista, Sweden,SeRC (Swedish e-Science Research Center), KTH, SE-10044 Stockholm, Sweden,Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala, Sweden;

    Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala, Sweden;

    Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India,Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India;

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  • 关键词

    electron density of states and band structure of crystalline solids; metal-insulator transitions and other electronic transitions;

    机译：态固体的电子态密度和能带结构;金属绝缘体过渡和其他电子过渡;

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