First-principles calculations of the structural and dynamical properties of ferroelectric YMnO3

[en] We report the structural and dynamical properties of the ground state ferroelectricP63cm structure of hexagonal YMnO3. The lattice parameters, atomic positions, local magnetic moment of Mn atoms, band gap, and -point phonons are calculated within the local spin-density approximation plus Hubbard U term and the B1-WC hybrid functional. Our results are discussed in comparison to theoretical and experimental values available in the literature. Based on our first-principles calculations, we propose a reassignment of certain modes. We also discuss the relation between the phonon modes of the ferroelectric P63cm phase and those of the paraelectric P63/mmc phase that condense at the phase transition.

Disciplines :

Physics

Author, co-author :

Prikockyte, Alina ; Université de Liège - ULiège > Département de physique > Département de physique

Bilc, Daniel ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Hermet, Patrick ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Dubourdieu, Catherine

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

First-principles calculations of the structural and dynamical properties of ferroelectric YMnO3

Publication date :

2011

Journal title :

Physical Review. B, Condensed Matter and Materials Physics

ISSN :

1098-0121

eISSN :

1550-235X

Publisher :

American Physical Society, Woodbury, United States - New York

Volume :

Pages :

214301

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 17 February 2012

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The overlap α between the eigendisplacements of the paraelectric and ferroelectric phases η FE and η PE is defined as α = η FE | M | η PE / [ η PE | M | η PE η FE | M | η FE ].