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arXiv 1206.0124cond-mat.mtrl-sciphysics.comp-ph
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BiFeO3的单轴应力调谐极化和弹性性质

Tuning polarization and elasticity properties by uniaxial stress in BiFeO3

Huafeng Dong, Jingbo Li, Zhigang Wu

摘要:

采用密度泛函理论和Perdew-Burke- Ernzerhof固体修正(PBESol)+ U方法计算了BiFeO 3在[111]方向单轴应力作用下的极化、弹性和结构性质的变化,并与已有的测量或预测进行了比较.一个大的铁电极化87.5?C= cm ~ 2,与其它理论值和实验值一致,在8 ~-8GPa的单轴应力范围内,极化近似呈线性变化。利用这种特性可以间接控制发光器件的辐射复合和晶体管结构的电学性能。此外,我们还研究了在相同的单轴应力范围内BiFeO 3的弹性刚度系数和弹性柔度系数,为BiFeO 3的应用提供了有益的指导。

英文摘要:

The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U approach, and compared with available measurements or predictions. A large ferroelectric polarization of 87.5 ?C=cm2 is found, agreeing with other theoretical and experimental values, and the polarization changes near-linearly within the uniaxial stress range of 8 GPa to -8 GPa. This property can be used to indirectly control the radiative recombination of luminous organ and the electrical properties of transistor structure. In addition, we have also investigated the elastic stiffness coefficients and the elastic compliance coefficients in the same uniaxial stress range, which provide helpful guidance for the applications of BiFeO3.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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