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Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2

Hariki, A; Higashi, K; Yamaguchi, T; Li, J; Kalha, C; Mascheck, M; Eriksson, SK; ... Regoutz, A; + view all (2022) Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2. Physical Review B , 106 (20) , Article 205138. 10.1103/PhysRevB.106.205138. Green open access

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Abstract

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 Ti 1s and 2p core level spectra of SrTiO3 and TiO2. Conventionally, soft x-ray PES (SXPS) probes the Ti 2p core 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 Ti 1s spectrum 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 conventional TiO6 cluster 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 of SrTiO3 and TiO2. The AIM approach with continuous bath orbitals provided by LDA+DMFT represents the experimental spectra well. Crucially, with the aid of the LDA+DMFT method, this paper provides a robust prescription of how to use the computationally cheap cluster model in fitting analyses of core level spectra.

Type: Article
Title: Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.106.205138
Publisher version: https://doi.org/10.1103/PhysRevB.106.205138
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10161651
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