[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.
Research center :
Theoretical Physics of Materials
Disciplines :
Physics
Author, co-author :
Amisi, Safari ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Katcho, Karume
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of structural and vibrational properties of SrZrO3
Publication date :
15 February 2012
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
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.
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