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Abstract
A first-principles study of the structure, elastic and piezoelectric properties of A3BO7 (A=Ga, Al; B=P, As) using the density functional perturbation theory (DFPT) has been performed. The structure-properties relation was established. We found that the piezoelectric constant is highly sensitive to the distortion of crystal structures. The larger A–O–B bridging angle θ is, the smaller piezoelectric stress coefficient e15 will be. The obtained piezoelectric tensor d15 of Ga3AsO7 is −23.9pC/N, which is more than ten times larger than the d11 of SiO2. The new finding will be useful in the applications of Ga3AsO7 in the piezoelectric devices with high Curie temperature.
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