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Ab initio phonon dispersion curves and interatomic force constants of barium titanate

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Ghosez, P. Gonze, Xavier [UCL] Michenaud, Jean-Pierre [UCL]

The phonon dispersion curves of cubic BaTiO3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO3 by Yu and Krakauer (Phys. Rev. Lett., 74, 4067 (1995)). They reveal that correlated atomic displacements along [100] chains are at the origin of the ferroelectric instability. A simplified model illustrates that spontaneous collective displacements will occur when a dozen of aligned atoms are coupled. The longitudinal interatomic force constant between nearest neighbour Ti and O atoms is relatively weak in comparison to that between Ti atoms in adjacent cells. The small coupling between Ti and O displacements seems however necessary to reproduce a linear ferroelectric instability.

Document type Communication à un colloque (Conference Paper) – Présentation orale avec comité de sélection
Publication date 1998
Language Anglais
Conference "1997 Williamsburg Workshop on Ferroelectrics", WILLIAMSBURG(Virginia) (Feb 02-05, 1997)
Journal information "Ferroelectrics" - Vol. 206, no. 1-4, p. 205-217 (1998)
Peer reviewed yes
issn 0015-0193
e-issn 1563-5112
Publisher Gordon Breach Sci Publ Ltd (Reading)
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Keywords Batio3 ; Phonon Dispersions Curves ; Ferroelectric Instability ; Density Functional Theory ; Linear Response
Links
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Bibliographic reference Ghosez, P. ; Gonze, Xavier ; Michenaud, Jean-Pierre. Ab initio phonon dispersion curves and interatomic force constants of barium titanate.1997 Williamsburg Workshop on Ferroelectrics (WILLIAMSBURG(Virginia), Feb 02-05, 1997). In: Ferroelectrics, Vol. 206, no. 1-4, p. 205-217 (1998)
Permanent URL http://hdl.handle.net/2078.1/62531