论文标题
Nio和Mno的光发射光谱的Ab-Initio自能源嵌入
Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
论文作者
论文摘要
对具有较强相关性的周期性固体的准确模拟是冷凝物质的巨大挑战之一。尽管存在针对弱相关固体的成熟方法，但对系统的AB-Initio描述是一个积极的研究领域。在这项工作中，我们显示了两个相关的$ d $ - 电子固体NiO和MNO的单个粒子光谱功能的结果。与较早的工作不同，该理论不使用任何可调节的参数，并且完全是abinitio，同时能够同时处理这些材料的强相关和非本地筛选物理。我们得出该方法，讨论物理上重要轨道的嵌入和选择的各个方面，并将我们的结果与X射线和角度分辨光发射光谱以及Bremsstrahlung-Isochromat光谱进行比较。
The accurate ab-initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab-initio description of strongly correlated systems is an active field of research. In this work, we show results for the single particle spectral function of the two correlated $d$-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab-initio, while being able to treat both the strong correlation and the non-local screening physics of these materials. We derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.
