Reference : First-principles calculations of the structural and dynamical properties of ferroelectri...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/112125
First-principles calculations of the structural and dynamical properties of ferroelectric YMnO3
English
Prikockyte, Alina mailto [Université de Liège - ULg > Département de physique > Département de physique >]
Bilc, Daniel mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Hermet, Patrick mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Dubourdieu, Catherine [> >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2011
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
84
214301
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[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.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/112125
10.1103/PhysRevB.84.214301

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