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