Electron doping induces metal-to-insulator transition (MIT) in ${\mathrm{SmNiO}}_3$ as realized by experiments. While earlier density functional theory (DFT) studies with static correlations fell short of explaining the recent MIT observations at lower hydrogen concentrations, we present a comprehensive computational investigation employing an advanced approach. We combine DFT with dynamical mean field theory $(\mathrm{DFT}+\mathrm{DMFT})$ to efficiently analyze the insulating behavior of hydrogen-doped ${\mathrm{SmNiO}}_3$. In contrast to previous theoretical works, our calculations predict an insulator transition occurring at a reduced doping level of H:Ni = 0.5:1. Specifically, while the $\mathrm{DFT}+U$ method reveals a gap opening between $p\text{−}\mathrm{to}\text{−}d$ orbitals, the DMFT approach highlights a gap opening between $d\text{−}\mathrm{to}\text{−}d$ orbitals. Our findings uncover a selective Mott transition in site and orbital characteristics, with the Ni ions proximate to the doped hydrogen exhibiting Mott-like traits. Notably, DMFT calculations highlight a pronounced dependence on Hund's parameter $J$, implying the presence of Hundness in the Mott insulator. This study underscores the necessity of accounting for dynamical correlations to accurately describe the electronic structure of strongly correlated electron-doped rare-earth nickelates.

中文翻译：

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氢掺杂 SmNiO3 中导致位点和轨道选择性莫特绝缘体转变的动力学相关性

电子掺杂诱导金属到绝缘体转变（MIT）${\mathrm{氧化钐镍}}_3$正如通过实验所认识到的。虽然早期具有静态相关性的密度泛函理论（DFT）研究不足以解释麻省理工学院最近在较低氢浓度下的观察结果，但我们采用先进的方法提出了一项全面的计算研究。我们将 DFT 与动态平均场理论结合起来$（\mathrm{密度泛函理论}+\mathrm{DMFT}）$有效分析氢掺杂的绝缘行为${\mathrm{氧化钐镍}}_3$。与之前的理论工作相反，我们的计算预测在 H:Ni = 0.5:1 的掺杂水平降低时会发生绝缘体转变。具体来说，虽然$\mathrm{密度泛函理论}+U$方法揭示了之间的差距$p\text{-}到\text{-}d$轨道，DMFT 方法强调了之间的差距$d\text{-}到\text{-}d$轨道。我们的研究结果揭示了位点和轨道特征的选择性莫特转变，靠近掺杂氢的镍离子表现出类似莫特的特征。值得注意的是，DMFT 计算强调了对 Hund 参数的明显依赖$J$，暗示莫特绝缘体中存在 Hundness。这项研究强调了考虑动力学相关性以准确描述强相关电子掺杂稀土镍酸盐的电子结构的必要性。