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首页> 外文期刊>Physical review >Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
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Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory

机译：通过自相互作用校正和动态平均场理论的有效组合来实现电荷转移和Mott-Hubbard物理的相互作用

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摘要

Late-transition-metal oxides with small charge-transfer energy A raise issues for state-of-the-art correlated electronic structure schemes, such as the combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). The accentuated role of the oxygen valence orbitals in these compounds asks for an enhanced description of ligand-based correlations. Utilizing the rocksaltlike NiO as an example, we present an advancement of charge self-consistent DFT + DMFT by including self-interaction correction (SIC) applied to oxygen. This introduces explicit on-site O correlations as well as an improved treatment of intersite p-d correlations. Due to the efficient SIC incorporation in a pseudopotential form, the DFT + sicDMFT framework is an advanced but still versatile method to address the interplay of charge-transfer and Mott-Hubbard physics. We revisit the spectral features of stoichiometric NiO and reveal the qualitative sufficiency of local DMFT self-energies in describing spectral peak structures usually associated with explicit nonlocal processes. For LixNi1-xO, prominent in-gap states are verified by the present theoretical paper.
机译：具有小电荷转移能量的后过渡金属氧化物提出了最先进的相关电子结构方案的问题，例如具有动态平均场理论（DMFT）的密度泛函理论（DFT）的组合。这些化合物中的氧气价轨道的强调作用要求增强基于配体的相关性的描述。利用RocksAltlike NIO作为示例，我们通过将施加到氧气的自相互作用校正（SiC）包括自相互作用校正（SiC）来提高电荷自我一致DFT + DMFT的进步。这引入了明确的现场O相关性以及改进的Intersite P-D相关处理。由于伪软件形式中的有效SIC结合，DFT + SICDMFT框架是一种先进但仍然多功能的方法，用于解决电荷转移和Mott-Hubbard物理学的相互作用。我们重新审视化学计量NIO的光谱特征，并揭示了局部DMFT自体能量的定性充足，描述了通常与显式非局部过程相关的光谱峰结构。对于Lixni1-XO来说，目前的理论纸张验证了突出的间隙状态。

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  • 来源
    《Physical review》 |2019年第11期|115125.1-115125.9|共9页
  • 作者

    Lechermann Frank; Koerner Wolfgang; Urban Daniel F.; Elsaesser Christian;

  • 作者单位

    Univ Hamburg Inst Theoret Phys 1 Jungiusstr 9 D-20355 Hamburg Germany;

    Fraunhofer Inst Werkstoffechan IWM Wohlerstr 11 D-79108 Freiburg Germany;

    Fraunhofer Inst Werkstoffechan IWM Wohlerstr 11 D-79108 Freiburg Germany;

    Fraunhofer Inst Werkstoffechan IWM Wohlerstr 11 D-79108 Freiburg Germany|Univ Freiburg Freiburger Mat Forsch Zentrum FMF Stefan Meier Str 21 D-79104 Freiburg Germany;

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