Atomistic simulation of Mn-site substitution in multiferroic h-YMnO3

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Ning Jiang, X Zhang

Abstract

Atomistic simulation has been performed to systematically investigate the Mn-site doping of h-YMnO(3) (hexagonal yttrium manganese oxide). It is found that tetravalent dopants are the most energetically favorable for incorporation into a crystal lattice. For divalent dopants, hole compensation is the more likely charge compensation mechanism, whereas for dopants with mixed valence, the divalent state is the energetically preferred form. Structural and local polarization changes caused by Mn-site doping are also investigated. The tilting angle of the MnO(5) trigonal bipyramid is suppressed for all of the dopants investigated, with the reduction dependent on the dopant ion radius, while the influence on buckling is closely related to the valence of the dopants. Our results reveal that both electrostatic and size effects play important roles in the ferroelectric polarization of h-YMnO(3).

References

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Mar 3, 2004·Nature Materials·Bas B Van AkenNicola A Spaldin
Aug 18, 2006·Nature·W EerensteinJ F Scott
Aug 7, 2007·Physical Review Letters·D-Y ChoT Jo
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