Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis

Article

关键词: PHOTOELECTRON-SPECTRA;    3D-TRANSITION-METAL OXIDES;    ELECTRONIC-STRUCTURE;    FINE-STRUCTURE;    METALS;    TI-4+;    PEAKS;   

DOI  :  10.1103/PhysRevB.101.245119

来源: SCIE

【 摘 要 】

First-principles, real-time-cumulant, and Bethe-Salpeter-equation calculations fully capture the detailed satellite structure that occurs in response to the sudden creation of the core hole in both photoemission and x-ray absorption spectra of the transition-metal compounds SrTiO3 and rutile TiO2. Analysis of the excited-state, real-space charge-density fluctuations betrays the physical nature of these many electron excitations that are shown to reflect the materials' solid-state electronic structure and chemical bonding. This first-principles development of the cumulant-based core hole spectral function is generally applicable to other systems and should become a standard tool for all similar spectroscopic analysis going beyond the quasiparticle physics of the photoelectric effect.

【 授权许可】

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