First-principle study the piezoelectricity of a new quartz-type crystal BaZnO _2

摘要

The piezoelectric properties of a new quartz-type crystal BaZnO _2 (general formula ABO _2) was studied by first-principle calculation. The calculated lattice parameters were a = 5.890, c = 6.781 by LDA, which was consistent with experimental value well. The predicted piezoelectric strain coefficient was d _(11) = 11.84 pC/N and the electromechanical coupling coefficients k _(11) was 35.7%, both of which were much higher than other quartz-type crystals, indicating bright prospects in high-piezoelectric application. Finally, the origin of large piezoelectricity of BaZnO _2 was discussed by decomposition the piezoelectric stress tensor e _(ij) compared with SiO _2.