Reference : First-principles study of structural and vibrational properties of SrZrO3
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/108589
First-principles study of structural and vibrational properties of SrZrO3
English
Amisi, Safari mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Bousquet, Eric mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Katcho, Karume [> >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
15-Feb-2012
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
85
064112
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] SrZrO3, Phonons, Ferroelectricity, Strain
[en] Using first-principles calculations, we investigate the electronic, structural, and vibrational properties of SrZrO3. We start from the high-symmetry cubic perovskite phase, for which the phonon dispersion curves are reported.We point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center.We showthat the strong antiferrodistortive motions suppress ferroelectricity and are responsible for the orthorhombic ground state as in CaTiO3. The structural properties
<br />of possible intermediate phases and of the orthorhombic Pnma ground state are reported. For the latter, an assignment of IR and Raman zone-center phonon modes is proposed. The main features of the ferroelectric instability are also discussed, and we show that a ferroelectric ground state can even be induced in SrZrO3 by strain engineering.
Theoretical Physics of Materials
Belgian Technical Cooperation, EMMI, European project OxIDes, ARC project TheMoTherm and the IAP project P6/42 from the Belgian State-Belgian Science Policy, FRS-FNRS, Francqui Foundation.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/108589
10.1103/PhysRevB.85.064112
http://prb.aps.org/accepted#articlesstructurestructuralphasetransitionsmechanicalpropertiesdefects

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