Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2
Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2
复制标题
卫星 Ti 1s 核心能级光谱中的 SrTiO3 和 TiO2
DOI：
10.1103/physrevb.106.205138
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发表时间：
2022
影响因子：
3.7
通讯作者：
Regoutz Anna
中科院分区：
文献类型：
--
作者：
Hariki Atsushi;Higashi Keisuke;Yamaguchi Tatsuya;Li Jiebin;Kalha Curran;Mascheck Manfred;Eriksson Susanna K.;Wiell Tomas;de Groot Frank M. F.;Regoutz Anna
光电子能谱（PES）的芯能级谱中的电子能谱可以提供有关材料，特别是过渡金属氧化物的电子结构和化学键的重要信息。本文研究了天卫二和天卫三的核级谱.传统上，软X射线PES（SXPS）探测Ticore能级;然而，由于其固有的自旋轨道分裂（SOS），它并不理想，无法完全捕获卫星特征。在这里，硬X射线PES（HAXPES）提供了访问的Tisspectrum，而不是，这使我们能够研究固有的电荷响应时，没有从SOS的复杂性和有利的本征线宽的芯孔创建。用基于局域密度近似（LDA）和动力学平均场理论（DMFT）的安德森杂质模型（AIM）和传统的团簇模型对实验光谱进行了理论分析。理论结果强调了明确包含最近邻Ti-O键以外的高阶Ti-O电荷转移过程对模拟和的芯能级光谱的重要性。用连续浴轨道的AIM方法很好地代表了实验光谱。最重要的是，借助该方法，本文提供了一个稳健的处方，如何使用计算成本低的集团模型拟合分析的核心水平的光谱。
Satellites in core level spectra of photoelectron spectroscopy (PES) can provide crucial information on the electronic structure and chemical bonding in materials, particularly in transition metal oxides. This paper explores satellites of the Tiandcore level spectra ofand. Conventionally, soft x-ray PES (SXPS) probes the Ticore level; however, it is not ideal to fully capture satellite features due to its inherent spin-orbit splitting (SOS). Here, hard x-ray PES (HAXPES) provides access to the Tispectrum instead, which allows us to study intrinsic charge responses upon core-hole creation without the complication from SOS and with favorable intrinsic linewidths. The experimental spectra are theoretically analyzed by two impurity models, including an Anderson impurity model (AIM) built on local density approximation (LDA) and dynamical mean-field theory (DMFT), and a conventionalcluster model. The theoretical results emphasize the importance of explicit inclusion of higher-order Ti-O charge-transfer processes beyond the nearest-neighboring Ti-O bond to simulate the core level spectra ofand. The AIM approach with continuous bath orbitals provided byrepresents the experimental spectra well. Crucially, with the aid of themethod, this paper provides a robust prescription of how to use the computationally cheap cluster model in fitting analyses of core level spectra.