Finite-size effects in BaTiO3 nanowires

被引：107

作者：

Geneste, G

Bousquet, E

Junquera, J

Ghosez, P

机构：

[1] Univ Liege, Dept Phys, B-4000 Cointe Ougree, Belgium

[2] Univ Cantabria, CITIMAC, E-39005 Santander, Spain

来源：

APPLIED PHYSICS LETTERS | 2006年 / 88卷 / 11期

关键词：

D O I：

10.1063/1.2186104

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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.

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页数：3

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共 23 条

[1] Ferroelectricity at the nanoscale: Local polarization in oxide thin films and heterostructures [J].

Ahn, CH ;

Rabe, KM ;

Triscone, JM .

SCIENCE, 2004, 303 (5657) :488-491

[2] Impact of misfit dislocations on the polarization instability of epitaxial nanostructured ferroelectric perovskites [J].

Chu, MW ;

Szafraniak, I ;

Scholz, R ;

Harnagea, C ;

Hesse, D ;

Alexe, M ;

Gösele, U .

NATURE MATERIALS, 2004, 3 (02) :87-90

[3] Physics of thin-film ferroelectric oxides [J].

Dawber, M ;

Rabe, KM ;

Scott, JF .

REVIEWS OF MODERN PHYSICS, 2005, 77 (04) :1083-1130

[4] Ferroelectricity in ultrathin perovskite films [J].

Fong, DD ;

Stephenson, GB ;

Streiffer, SK ;

Eastman, JA ;

Auciello, O ;

Fuoss, PH ;

Thompson, C .

SCIENCE, 2004, 304 (5677) :1650-1653

[5]

Fu HX, 2003, PHYS REV LETT, V91, DOI [10.1103/PhysRevLett.91.257601, 10.1103/PhysRevLett.91.057601]

[6] Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3:: A comparative first-principles study [J].

Ghosez, P ;

Cockayne, E ;

Waghmare, UV ;

Rabe, KM .

PHYSICAL REVIEW B, 1999, 60 (02) :836-843

[7] Ab initio phonon dispersion curves and interatomic force constants of barium titanate [J].

Ghosez, P ;

Gonze, X ;

Michenaud, JP .

FERROELECTRICS, 1998, 206 (1-4) :205-217

[8]

GHOSEZ P, 2006, HDB THEORIETICAL COM, V7, P134

[9] First-principles computation of material properties: the ABINIT software project [J].

Gonze, X ;

Beuken, JM ;

Caracas, R ;

Detraux, F ;

Fuchs, M ;

Rignanese, GM ;

Sindic, L ;

Verstraete, M ;

Zerah, G ;

Jollet, F ;

Torrent, M ;

Roy, A ;

Mikami, M ;

Ghosez, P ;

Raty, JY ;

Allan, DC .

COMPUTATIONAL MATERIALS SCIENCE, 2002, 25 (03) :478-492

[10] Critical thickness for ferroelectricity in perovskite ultrathin films [J].

Junquera, J ;

Ghosez, P .

NATURE, 2003, 422 (6931) :506-509