First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3

Article

关键词: GROUND-STATE PROPERTIES;    STRONTIUM-TITANATE;    STACKING-FAULTS;    ATOMISTIC STRUCTURE;    METALS;    CRYSTALS;    SRTIO3;    OXIDES;    4D-TRANSITION;    TRANSITION;   

DOI  :  10.1103/PhysRevB.83.064110

来源: SCIE

【 摘 要 】

Structures and energies of stoichiometric Sigma 3(111)[(1) over bar 10], Sigma 3(112)[(1) over bar 10], Sigma 5(201)[010], and Sigma 5(301)[010] symmetrical tilt grain boundaries are determined in the tetragonal ferroelectric PbTiO3 using a combination of first-principles electronic-structure calculations and atomistic shell-model-potential simulations. The focus is on grain boundaries, which are ferroelectric domain walls at the same time. A main result is that it is energetically preferential for a 180 degrees. domain wall to reside in the region of a Sigma 5 grain boundary. This is interpreted as a more general mechanism for domain-wall pinning in polycrystalline ferroelectric materials.

【 授权许可】

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