Issue 18, 2015

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

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.

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

Article information

Article type
Paper
Submitted
02 Dec 2014
Accepted
01 Apr 2015
First published
03 Apr 2015
This article is Open Access
Creative Commons BY license

J. Mater. Chem. C, 2015,3, 4787-4793

Author version available

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

N. Jiang, S. M. Woodley, C. R. A. Catlow and X. Zhang, J. Mater. Chem. C, 2015, 3, 4787 DOI: 10.1039/C4TC02759K

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