First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO3 nanowires|CAI Meng-qiu(蔡孟秋), DU Yong(杜勇), HUANG Bai-yun(黄伯云)-《中国有色金属学报》官方网站|全网首发|论文开放获取

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中国有色金属学报(英文版)

Transactions of Nonferrous Metals Society of China

Vol. 19 No. 6 December 2009

First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO₃ nanowires

CAI Meng-qiu(蔡孟秋), DU Yong(杜勇), HUANG Bai-yun(黄伯云)

（State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China）

Abstract:The spontaneous polarization in ferroelectric (FE) nanowires (NWs) can be considerably enhanced due to the nanosize confinement by the first-principles calculations. The spontaneous polarization in a fully-relaxed BaTiO₃ NW with 2.0 nm in diameter is 1.18 times higher than that of bulk counterpart. The ferroelectric properties of the wire are found to generally depend on its dimensions through effects of the surface tension and near-surface depolarizing effect. The surface tension seems to be crucial for the giant enhancement of spontaneous polarization.

Key words: ferroelectric nanowires; surface stress; depolarization; first-principles

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW