Abstract
ABO 3 perovskite ceramics due to their chemical nature and size difference of the cations A (where A is a divalent metal) and B (where B is a tetravalent metal) have non-centro-symmetric polymorphs and display significant piezoelectric properties. One path to improve piezoelectric properties is through alloying these materials. In order to assess the feasibility of this, we have investigated the structure, elastic and piezoelectric properties of prototypical cubic and tetragonal phases of ABO 3 bulk ceramic oxides and their alloys: {A x A` (1-x) }BO 3 and A{B x B` (1-x) }O 3 by density functional theory based first-principle calculations. Using 2x2x2 super cells as models in our calculations, we have covered the full alloying range by varying concentration, x, in steps of 12.5%. We have created models using Ba, Sr, Pb, for A and A`, and Ti, Zr for B and B` both in cubic and tetragonal super cells. Here, we will report the structural and piezoelectric properties of tetragonal phases of ABO 3 bulk ceramic oxides and their alloys.