超薄钛酸铅纳米管铁电性和力电耦合特性的第一性原理研究

无机材料学报, 2014, 29(3): 309-314. doi: 10.3724/SP.J.1077.2014.13301

超薄钛酸铅纳米管铁电性和力电耦合特性的第一性原理研究

1.中国工程物理研究院总体工程研究所,绵阳,621900

2.日本京都大学机械工程与科学系,日本京都615-8540

3.日本京都大学机械工程与科学系,日本京都615-8540

基金项目: Special Foundation from Institute of Systems Engineering of CAEP(2013KJZ02) 中国工程物理研究院科学技术发展基金(2013B0302044) 中国工程物理研究院总体工程研究所科技专项重点项目(2013KJZ02)Science and Technology Development Foundation of CAEP(2013B030244)

关键词：铁电纳米管 , 钛酸铅 , 铁电临界尺寸 , 第一性原理计算

First-principles Calculation on Ferroelectricity and Its Coupling Behavior with Mechanical Deformation of Ultrathin PbTiO3 Nanotube

Keywords： ferroelectric nanotube , PbTiO3 , critical size , First-principles calculation

利用基于密度泛函理论的第一性原理的方法研究了超薄钛酸铅(PbTiO3)纳米管的铁电性及力电耦合特性.研究发现对于钛酸铅铁电纳米管结构,即使在其特征尺寸小于铁电薄膜的铁电临界尺寸时,依然存在自发极化.钛酸铅铁电纳米管结构不存在铁电临界尺寸.对纳米管力电耦合效应的研究发现,轴向应变作用会引起包括极化沿轴向方向的铁电相、顺电相和极化沿周向方向的铁电相在内的丰富的相转变.这种相的转变是由于轴向应力所导致的Pb-O共价键的变化所引起的.另一方面,研究了钛酸铅纳米管结构的机械强度,明确了在轴向拉伸和压缩作用下纳米管的临界载荷.

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