论文标题
稀土镍Lunio $ _3 $：LDA+DMFT研究的X射线光谱
X-ray spectroscopy of rare-earth nickelate LuNiO$_3$: LDA+DMFT study
论文作者
论文摘要
我们介绍了代表性的稀土镍lunio $ _3 $中谐振非弹性X射线散射（RIX）和X射线吸收的计算研究。我们研究了金属 - 绝缘体/位置分配转变的光谱的变化。特别是，我们解决了在不属于的绝缘阶段的两种方法的位点选择性问题，以及在RIXS光谱的荧光样特征中金属绝缘体过渡的特征。为此，我们使用局部密度近似 +动态平均场理论（LDA + DMFT）方法与构型积分方法相结合来计算核心级别的光谱。
We present a computational study of resonant inelastic x-ray scattering (RIXS) and x-ray absorption in a representative rare-earth nickelate LuNiO$_3$. We study the changes in the spectra across the metal-insulator/site-disproportionation transition. In particular, we address the question of site-selectivity of the two methods in the disproportionated insulating phase and the signature of metal-insulator transition in the fluorescence-like feature of the RIXS spectra. To this end we use the local density approximation + dynamical mean-field theory (LDA+DMFT) approach combined with configuration integration method to compute the core-level spectra.
