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.
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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.
| Type: | Article |
|---|---|
| Title: | Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c4tc02759k |
| Publisher version: | http://dx.doi.org/10.1039/c4tc02759k |
| Language: | English |
| Additional information: | This journal is ©The Royal Society of Chemistry 2015. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1474046 |
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