Structural characterization of amorphous YCrO3 from first principles
Identifieur interne : 000274 ( Main/Exploration ); précédent : 000273; suivant : 000275Structural characterization of amorphous YCrO3 from first principles
Auteurs : Raquel Lizrraga [Chili] ; Muhammad Ramzan [Suède] ; Carlos Moyses Araujo [Suède] ; Andreas Blomqvist [Suède] ; Rajeev Ahuja [Suède] ; Erik Holmstrm [Chili]Source :
- Europhysics Letters [ 0295-5075 ] ; 2012-09.
Abstract
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 Cr3 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 Cr3 local environments that give rise to ferroelectricity in the orthorhombic perovskite structure suggests that the amorphous phase of YCrO3 may also exhibit ferroelectric properties.
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DOI: 10.1209/0295-5075/99/57010
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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 Cr3 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 Cr3 local environments that give rise to ferroelectricity in the orthorhombic perovskite structure suggests that the amorphous phase of YCrO3 may also exhibit ferroelectric properties.</div></front></TEI><affiliations><list><country><li>Chili</li><li>Suède</li></country></list><tree><country name="Chili"><noRegion><name sortKey="Lizrraga, Raquel" sort="Lizrraga, Raquel" uniqKey="Lizrraga R" first="Raquel" last="Lizrraga">Raquel Lizrraga</name></noRegion><name sortKey="Holmstrm, Erik" sort="Holmstrm, Erik" uniqKey="Holmstrm E" first="Erik" last="Holmstrm">Erik Holmstrm</name><name sortKey="Lizrraga, Raquel" sort="Lizrraga, Raquel" uniqKey="Lizrraga R" first="Raquel" last="Lizrraga">Raquel Lizrraga</name></country><country name="Suède"><noRegion><name sortKey="Ramzan, Muhammad" sort="Ramzan, Muhammad" uniqKey="Ramzan M" first="Muhammad" last="Ramzan">Muhammad Ramzan</name></noRegion><name sortKey="Ahuja, Rajeev" sort="Ahuja, Rajeev" uniqKey="Ahuja R" first="Rajeev" last="Ahuja">Rajeev Ahuja</name><name sortKey="Araujo, Carlos Moyses" sort="Araujo, Carlos Moyses" uniqKey="Araujo C" first="Carlos Moyses" last="Araujo">Carlos Moyses Araujo</name><name sortKey="Blomqvist, Andreas" sort="Blomqvist, Andreas" uniqKey="Blomqvist A" first="Andreas" last="Blomqvist">Andreas Blomqvist</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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