eprintid: 1472401 rev_number: 30 eprint_status: archive userid: 608 dir: disk0/01/47/24/01 datestamp: 2015-11-09 15:00:45 lastmod: 2021-09-19 23:49:19 status_changed: 2015-11-09 15:00:45 type: article metadata_visibility: show creators_name: Logsdail, AJ creators_name: Mora-Fonz, D creators_name: Scanlon, DO creators_name: Catlow, CRA creators_name: Sokol, AA title: Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory ispublished: pub divisions: UCL divisions: B04 divisions: C06 divisions: F56 divisions: F60 keywords: Band-bending, Ionisation potential, Rocksalt oxides, Surface rumpling, Surface structure note: © 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). abstract: We perform a systematic investigation of (100) surfaces for rocksalt-structured group 2 metal oxides, namely MgO, CaO, SrO and BaO, using GGA and Hybrid-DFT exchange-correlation functionals. We examine the structural, energetic and electronic properties of the surfaces, with a specific focus on the surface ionisation potential and band bending; the latter of which we quantify by examining the density of states as a function of depth from the system surface. We report structural and energetic results in-line with previous experimental work when we use the Hybrid-DFT method, and for the electronic structure we find inequivalent band bending for the valence and conduction bands, which results in reduced ionisation potentials and the closure of the band gap at the surface when compared to bulk systems. We also report downward bending of the conduction band for MgO that brings it below the vacuum potential, unlike previous theoretical investigations, and thus indicates an origin of the positive electron affinity found in the experiment. date: 2015-12-01 date_type: published publisher: Elsevier official_url: http://dx.doi.org/10.1016/j.susc.2015.06.012 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green article_type_text: Journal Article verified: verified_manual elements_id: 1043936 doi: 10.1016/j.susc.2015.06.012 pii: S0039602815001703 language_elements: eng lyricists_name: Catlow, Charles lyricists_name: Logsdail, Andrew lyricists_name: Mora Fonz, David lyricists_name: Scanlon, David lyricists_name: Sokols, Alekseys lyricists_id: CRACA43 lyricists_id: ALOGS17 lyricists_id: DPMOR49 lyricists_id: DSCAN57 lyricists_id: AASOK81 actors_name: Logsdail, Andrew actors_name: Gibson, Alice actors_id: ALOGS17 actors_id: AGIBS47 actors_role: owner actors_role: impersonator full_text_status: public publication: Surface Science volume: 642 pagerange: 58-65 issn: 0039-6028 citation: Logsdail, AJ; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Sokol, AA; (2015) Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science , 642 pp. 58-65. 10.1016/j.susc.2015.06.012 <https://doi.org/10.1016/j.susc.2015.06.012>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1472401/1/1-s2.0-S0039602815001703-main.pdf