Structural characterization of amorphous YCrO3 from first principles
2012 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 99, no 5, 57010- p.Article in journal (Refereed) Published
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. Copyright (c) EPLA, 2012
Place, publisher, year, edition, pages
2012. Vol. 99, no 5, 57010- p.
Earth and Related Environmental Sciences
IdentifiersURN: urn:nbn:se:uu:diva-183768DOI: 10.1209/0295-5075/99/57010ISI: 000308862300029OAI: oai:DiVA.org:uu-183768DiVA: diva2:564593