Multi-physics analysis of nano-structured ferroelectrics by first-principles simulations
Multi-physics analysis of nano-structured ferroelectrics by first-principles simulations
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通过第一性原理模拟对纳米结构铁电体进行多物理分析
DOI：
10.1007/s00707-013-0873-7
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发表时间：
2013
期刊：
影响因子：
2.7
通讯作者：
Takahiro Shimada
中科院分区：
文献类型：
--
作者：
Yuika Saito;Mitsuhiro Honda;Koichi Watanabe;Atsushi Taguchi;Song Yijiang;Satoshi Kawata,;Takahiro Shimada
纳米级过氧化氢氧化物由于其独特的结构表现出异常的铁电性，并且与机械应力/应变有强烈的相互作用，即“多物理性质”。为了系统地理解，纳米组件中的铁电性和多物理性质根据它们的“宏观”组件形状（例如，膜、线、管和点）和“内部”不均匀结构（例如，畴壁和晶界），基于第一原理密度泛函理论计算。此外，本文还通过对多畴PbTiO_3薄膜的理论研究，揭示了宏观形貌和内部结构对薄膜性能的显著影响。
Unusual ferroelectricity emerges in nanoscale Perovskite oxides owing to their characteristic structures, and it strongly interacts with mechanical stress/strain, namely, “multi-physics property”. For systematic understanding, the ferroelectricity and multi-physics property in the nano-components are discussed in terms of their “macroscopic” component shape (e.g., films, wires, tubes and dots) and “inner” inhomogeneous structure (e.g., domain walls and grain boundaries), based on the first-principles density-functional theory calculations. Moreover, this paper also presents a remarkable interplayed effect of the macroscopic shape and the inner structure on the property through a theoretical investigation on polydomain PbTiO3ultrathin films.