Reference : First-principles study of barium titanate under hydrostatic pressure
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/31095
First-principles study of barium titanate under hydrostatic pressure
English
Bousquet, Eric mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Nov-2006
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
74
180101(R)
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] The behavior of the ferroelectric instability of cubic barium titanate under increasing hydrostatic pressure is investigated from first principles. Beyond a rapid suppression and then reappearance of this instability at about 140 GPa, we highlight a sudden change in the dynamical behavior of BaTiO3 at a pressure of approximate to 20 GPa. We show that the ferroelectric instability at high pressure has a totally different character than at atmospheric pressure. From the analysis of the interatomic force constants, we demonstrate that the destabilizing role of the short-range forces at high pressure must be related to the change of the soft mode eigenvector rather than to an original electronic effect.
Researchers ; Professionals
http://hdl.handle.net/2268/31095
10.1103/PhysRevB.74.180101

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