Piezoelectricity of A_3BC_3D2O_(14) structure crystals

摘要

First-principle calculations are performed to reveal the microscopic origin of piezoelectricity of ordered crystals with A_3BC_3D_2O_(14) structure. The calculated piezoelectric constant e_(11) and atomistic piezoelectric contribution from every single atom type in a primitive cell of Sr_3NbGa_3Si_2O_(14) (SNGS), Sr_3TaGa_3Si_2O_(14) (STGS), Ca_3NbGa_3Si_2O_(14) (CNGS), and Ca_3TaGa_3Si_2O_(14) (CTGS) structures showed that the piezoelectricity comes mostly from one of three atoms in A positions. The percentages of the contributions from the A positions to the total internal piezoelectric constant exceed 69% in CNGS and CTGS and 81% in SNGS and STGS, respectively.