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Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate:LDA+DMFTStudy
Physical Review X ( IF 11.6 ) Pub Date : 2021-10-13 , DOI: 10.1103/physrevx.11.041009
Keisuke Higashi , Mathias Winder , Jan Kuneš , Atsushi Hariki

Motivated by recent core-level x-ray photoemission spectroscopy, x-ray absorption spectroscopy (XAS), and resonant inelastic x-ray scattering (RIXS) experiments for the newly discovered superconducting infinite-layer nickelate, we investigate the core-level spectra of the parent compounds NdNiO2 and LaNiO2 using the combination of local density approximation and dynamical mean-field theory (LDA+DMFT). Adjusting a charge-transfer energy to match the experimental spectra, we determine the optimal model parameters and discuss the nature of the NdNiO2 ground state. We find that self-doping from the Nd 5d states in the vicinity of the Fermi energy prohibits opening of a Mott-Hubbard gap in NdNiO2. The present Ni L3 XAS and RIXS calculation for LaNiO2 cannot explain the difference from NdNiO2 spectra.

中文翻译:

无限层镍酸盐的核心级X射线光谱:LDA+DMFT研究

受最近对新发现的超导无限层镍酸盐的核心级 X 射线光发射光谱、X 射线吸收光谱 (XAS) 和共振非弹性 X 射线散射 (RIXS) 实验的启发,我们研究了核心级光谱母体化合物 氧化钕2氧化镧2 使用局部密度近似和动态平均场理论的结合(LDA+DMFT)。调整电荷转移能量以匹配实验光谱,我们确定最佳模型参数并讨论氧化钕2基态。我们发现 Nd 的自掺杂5d 费米能量附近的状态禁止打开莫特-哈伯德间隙 氧化钕2. 现在的倪3 XAS 和 RIXS 计算 氧化镧2 无法解释与 氧化钕2 光谱。
更新日期:2021-10-13
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