eprintid: 1474046 rev_number: 26 eprint_status: archive userid: 608 dir: disk0/01/47/40/46 datestamp: 2016-01-20 15:16:16 lastmod: 2021-10-04 01:47:17 status_changed: 2016-02-17 14:13:17 type: article metadata_visibility: show creators_name: Jiang, N creators_name: Woodley, SM creators_name: Catlow, CRA creators_name: Zhang, X title: Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3 ispublished: pub divisions: UCL divisions: B04 divisions: C06 divisions: F56 note: This journal is ©The Royal Society of Chemistry 2015. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. abstract: We develop and apply an interatomic potential for YMnO3, based on the shell model together with the angular overlap model, which can model ligand field effects. The potential parameters accurately reproduce the complex structure of both hexagonal and orthorhombic phases of YMnO3. The rotation of the MnO6 octahedra in o-YMnO3 suggests the E-type AFM order. The potential is further employed to investigate the energies of intrinsic defects in the material. Lower defect energies were found in o-YMnO3. Oxygen Frenkel and Y2O3 partial Schottky are the most favourable defects in h-YMnO3 and o-YMnO3, respectively. The defect models proposed have implications for the properties of the related non-stoichiometric phases. date: 2015 date_type: published official_url: http://dx.doi.org/10.1039/c4tc02759k oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1034730 doi: 10.1039/c4tc02759k lyricists_name: Catlow, Charles lyricists_name: Woodley, Scott lyricists_id: CRACA43 lyricists_id: SMWOO35 actors_name: Gibson, Alice actors_id: AGIBS47 actors_role: owner full_text_status: public publication: Journal of Materials Chemistry C volume: 3 number: 18 pagerange: 4787-4793 issn: 2050-7526 citation: Jiang, N; Woodley, SM; Catlow, CRA; Zhang, X; (2015) Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3. Journal of Materials Chemistry C , 3 (18) pp. 4787-4793. 10.1039/c4tc02759k <https://doi.org/10.1039/c4tc02759k>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1474046/1/c4tc02759k%283%29.pdf