论文标题
BI（FE，CO）O3中的压电性和自发极化的第一原理研究
First-principles Study on Piezoelectricity and Spontaneous Polarization in Bi(Fe,Co)O3
论文作者
论文摘要
实心溶液Bife1-XCOXO3同时显示了抗铁磁性和pyroelectric Order。众所周知，随着X的增加，Bife1-Xcoxo3在单斜相和四方相之间表现出结构相变。这种过渡通常称为形态相边界，众所周知，它发生在代表性的压电氧化物PBZR1-xtixo3中。为了从理论上理解Bife1-Xcoxo3中的压电性能，我们进行了Ab-Initio电子结构计算，并通过超细胞方法研究了结构稳定性，磁性和电子极化。事实证明，较大的电极化和特定的锥体配位抑制了应变下电偏振的响应。提出了一种增强Bife1-Xcoxo3中的压电效应的方法。
Solid solution BiFe1-xCoxO3 shows anti-ferromagnetic order and pyroelectric order, simultaneously. It has been known that BiFe1-xCoxO3 exhibits a structural phase transition between monoclinic and tetragonal phases as x increases. This kinds of transition is often called morphotoropic phase boundary, which is well known to take place in a representative piezoelectric oxide, PbZr1-xTixO3. In order to theoretically understand the piezoelectric property in BiFe1-xCoxO3, we performed ab-initio electronic-structure calculations and studied the structural stability, the magnetic property, and the electronic polarization by means of super-cell approach. It turns out that the large electric polarization and the particular pyramidal coordination suppress the response of the electric polarization under strain. A way to enhance the piezoelectric effect in BiFe1-xCoxO3 is proposed.
