From ab initio forecast of piezoelectric properties to growth of piezoelectric single crystals

Jun Xin; Yanqing Zheng; Haikuan Kong; Erwei Shi
December 2008
Applied Physics Letters;12/22/2008, Vol. 93 Issue 25, p252901
Academic Journal
The piezoelectric properties of two langasite type compounds, Ca3TaAl3Si2O14 and Ca3NbAl3Si2O14, were predicted by first-principle calculation and single crystal of Ca3TaAl3Si2O14 was successfully grown by conventional Czochralski method. The complete elastic and piezoelectric properties of Ca3TaAl3Si2O14, measured by resonant-antiresonant method, indicated that Ca3TaAl3Si2O14 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.


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