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Structural characterization of amorphous YCrO3 from first principles
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 99, no 5, 57010- p.Article in journal (Refereed) Published
Abstract [en]

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

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2012. Vol. 99, no 5, 57010- p.
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Earth and Related Environmental Sciences
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URN: urn:nbn:se:uu:diva-183768DOI: 10.1209/0295-5075/99/57010ISI: 000308862300029OAI: oai:DiVA.org:uu-183768DiVA: diva2:564593
Available from: 2012-11-02 Created: 2012-11-01 Last updated: 2017-12-07

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Ramzan, MuhammadAraujo, Carlos MoysesAhuja, Rajeev

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