First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2

► The crystal structure and physical properties of BaZnO2 were studied by first-principle calculation for the first time. ► The predicted piezoelectric coefficients of BaZnO2 were d11=11.84pC/N and k11=35.7%. ► The origin of high piezoelectricity of BaZnO2 was analyzed at atomic level. The piezoelectric properties of a new quartz-type crystal BaZnO2 (general formula ABO2) was studied by first-principle calculation. The calculated lattice parameters were a=5.890Å, c=6.781Å by LDA, which was consistent with experimental value well. The predicted piezoelectric strain coefficient was d11=11.84 pC/N and the electromechanical coupling coefficients k11 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 BaZnO2 was discussed by decomposition the piezoelectric stress tensor eij compared with SiO2.