From Ab Initio Forecast Of Piezoelectric Properties To Growth Of Piezoelectric Single Crystals

摘要

The piezoelectric properties of two langasite type compounds, Ca_3TaAl_3Si_2O_(14) and Ca_3NbAl_3Si_2O_(14), were predicted by first-principle calculation and single crystal of Ca_3TaAl_3Si_2O_(14) was successfully grown by conventional Czochralski method. The complete elastic and piezoelectric properties of Ca_3TaAl_3Si_2O_(14), measured by resonant-antiresonant method, indicated that Ca_3TaAl_3Si_2O_(14) was a promising substitute for quartz in the surface acoustic wave application. The high veracity of calculated results compared with measured ones suggested that first-principle predictions could be considered as a pertinent tool for the development of new materials.