Finite-size effects in BaTiO3 nanowires

[en] The size dependence of the ferroelectric properties of BaTiO3 nanowires is studied from first principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter of about 1.2 nm. This disappearance is related to a global contraction of the unit cell resulting from low atomic coordinations at the wire surface. It is shown that a ferroelectric distortion can be recovered under appropriate tensile strain conditions. (c) 2006 American Institute of Physics.

Disciplines :

Physics

Author, co-author :

Geneste, G.

Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Junquera, J.

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

Finite-size effects in BaTiO3 nanowires

Publication date :

2006

Journal title :

Applied Physics Letters

ISSN :

0003-6951

eISSN :

1077-3118

Publisher :

American Institute of Physics, Melville, United States - New York

Volume :

Pages :

112906

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 02 December 2009

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Bibliography

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Similar calculations were performed for selected nonstoichiometric wires with full Ba-O and full TiO2 coverage, yielding results similar to Fig. 2 except that the crossing between ac and a0 curves was slightly shifted to larger (respectively, smaller) cell parameters for BaO (respectively, TiO2) coverage.
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The Born effective charges along z for the four Ti in a section of the wire of Fig. 1(c) are: Z*Ti1=5.10, Z*Ti2=5.78, Z*Ti3 = 5.93 [labels as in Fig. 1(d)].
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