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