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

ISSN号：1003-6326
期刊名称：《中国有色金属学报：英文版》
时间：0
分类：TQ132.35[化学工程—无机化工] TQ174.758[化学工程—陶瓷工业;化学工程—硅酸盐工业]
作者机构：[1]State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China
相关基金：Project（50802026） supported by the National Natural Science Foundation of China; Project（20090450187） supported by China Postdoctoral Science Foundation; Project（jj094001） supported by the Natural Science Foundation of Hunan Province, China; Project supported by the Postdoctoral Science Foundation of Central South University, ChinaAcknowledgments CAI Meng-qiu expresses thanks to YANG Guo-wei, HU Wang-yu and WANG Ling-ling for helps and the Supercomputer Center of Hunan University and the Supercomputer Center of Shanghai for computations.

关键词：纳米钛酸钡, 铁电性能, 表面张力, 极化效应, 第一原理, 第一性原理计算, 自发极化, 纳米线, ferroelectric nanowires, surface stress, depolarization, first-principles

中文摘要：

在铁电体(FE ) 的自发的极化 nanowires (NW ) 能被第一原则的计算更加由于 nanosize 监禁提高。在有在直径的 2.0 nm 的充分放松的 BaTiO3 NW 的自发的极化比体积对应物的高 1.18 倍。电线的铁电体性质被发现通常通过表面紧张的效果和近表面的动摇效果取决于它的尺寸。表面紧张似乎为自发的极化的巨大的改进关键。

英文摘要：

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.

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