2012/06/01 by Huafeng Dong, Jingbo Li, Dong, Huafeng +3
Engineering · Environmental Science · Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Multiferroics and related materials #Smart Materials for Construction #Ultrasonics and Acoustic Wave Propagation
paper · pdf · doi:10.48550/arxiv.1206.0124
openalex publication_date 2012/06/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.