TY  - JOUR
N1  - This journal is ©The Royal Society of Chemistry 2015. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
IS  - 18
TI  - Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3
EP  - 4793
AV  - public
Y1  - 2015///
VL  - 3
SP  - 4787
JF  - Journal of Materials Chemistry C
A1  - Jiang, N
A1  - Woodley, SM
A1  - Catlow, CRA
A1  - Zhang, X
ID  - discovery1474046
N2  - 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.
SN  - 2050-7526
UR  - http://dx.doi.org/10.1039/c4tc02759k
ER  -