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Ferroelectrics Volume 186, 1996 - Issue 1
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Section III: Posters

Role of the coulomb interaction on the ferroelectric instability of barium titanate

PH. Ghosez Laboratoire de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348, Louvain-la-Neuve, Belgium
,
X. Gonze Laboratoire de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348, Louvain-la-Neuve, Belgium
&
J.-P. Michenaud Laboratoire de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348, Louvain-la-Neuve, Belgium
Pages 73-76 | Received 16 Aug 1995, Published online: 07 Mar 2011
 
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Abstract

Born effective charges and dielectric tensor of barium titanate are obtained from first-principles calculations. The nature of large effective charges and their influence on the structural instability responsible of the ferroelectric phase transitions are discussed.

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