Issue |
EPL
Volume 99, Number 5, September 2012
|
|
---|---|---|
Article Number | 57010 | |
Number of page(s) | 6 | |
Section | Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties | |
DOI | https://doi.org/10.1209/0295-5075/99/57010 | |
Published online | 14 September 2012 |
Structural characterization of amorphous YCrO3 from first principles
1 Instituto de Ciencias Físicas y Matemáticas, Facultad de Ciencias, Universidad Austral de Chile Casilla 567, Valdivia, Chile
2 Department of Physics and Astronomy, Division of Materials Theory, Uppsala University Box 516, SE-75120, Uppsala, Sweden
Received: 15 May 2012
Accepted: 10 August 2012
We perform a theoretical prediction of the structure of amorphous YCrO3. We obtained equivalent amorphous structures by means of two independent first principles density functional theory based methods: molecular dynamics and stochastic quenching. In our structural analysis we include radial and angle distribution functions as well as calculations of bond lengths and average coordination numbers. We find Cr+3 atoms situated in slightly distorted oxygen octahedra throughout the amorphous structures and that the distribution of these octahedra is disordered. The presence of the same Cr+3 local environments that give rise to ferroelectricity in the orthorhombic perovskite structure suggests that the amorphous phase of YCrO3 may also exhibit ferroelectric properties.
PACS: 71.23.Cq – Amorphous semiconductors, metallic glasses, glasses / 71.55.Jv – Disordered structures; amorphous and glassy solids
© EPLA, 2012
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