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Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3

Jiang, Ning, Woodley, Scott M and Catlow, Charles Richard 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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
Date of First Compliant Deposit: 30 March 2016
Date of Acceptance: 2 December 2014
Last Modified: 04 Jun 2017 08:44
URI: http://orca-mwe.cf.ac.uk/id/eprint/83874

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