eprintid: 10161651 rev_number: 6 eprint_status: archive userid: 699 dir: disk0/10/16/16/51 datestamp: 2022-12-13 10:58:52 lastmod: 2022-12-13 10:58:52 status_changed: 2022-12-13 10:58:52 type: article metadata_visibility: show sword_depositor: 699 creators_name: Hariki, A creators_name: Higashi, K creators_name: Yamaguchi, T creators_name: Li, J creators_name: Kalha, C creators_name: Mascheck, M creators_name: Eriksson, SK creators_name: Wiell, T creators_name: De Groot, FMF creators_name: Regoutz, A title: Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2 ispublished: pub divisions: UCL divisions: B04 divisions: C06 divisions: F56 note: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. 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. date: 2022-11-15 date_type: published publisher: American Physical Society (APS) official_url: https://doi.org/10.1103/PhysRevB.106.205138 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1994690 doi: 10.1103/PhysRevB.106.205138 lyricists_name: Regoutz, Anna lyricists_name: Kalha, Curran lyricists_id: AREGO48 lyricists_id: CKALH93 actors_name: Flynn, Bernadette actors_id: BFFLY94 actors_role: owner full_text_status: public publication: Physical Review B volume: 106 number: 20 article_number: 205138 issn: 2469-9950 citation: Hariki, A; Higashi, K; Yamaguchi, T; Li, J; Kalha, C; Mascheck, M; Eriksson, SK; ... Regoutz, A; + view all <#> Hariki, A; Higashi, K; Yamaguchi, T; Li, J; Kalha, C; Mascheck, M; Eriksson, SK; Wiell, T; De Groot, FMF; Regoutz, A; - view fewer <#> (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 <https://doi.org/10.1103/PhysRevB.106.205138>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/10161651/1/PhysRevB.106.205138.pdf