[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
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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 ].
