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