Recently, piezoelectric material has a very important potential for functional material which configure Bio-MEMS (Biological Micro Electro Mechanical Systems) actuator and sensor. Specifically, in implementation of piezoelectric material for Bio-MEMS, thin film fabrication by sputtering method is made from the viewpoint of miniaturization. Furthermore, in piezoelectric material, perovskite type material composed of ABO3 has a high piezoelectricity. Then, PZT (Lead Zirconate Titanate) as the perovskite type piezoelectric material is widely used since it is easy to produce and has high piezoelectricity. PZT has zirconium or titanium in the B site of ABO3 structure. PZT has the features such as physical properties to greatly change by change in the B site composition ratio of zirconium and titanium. Thus, the B site greatly influences physical properties and therefore function improvement by additive element is tried widely. However, experimental method to lack in economy and quantitativeness is mainstream. Therefore, application of the result is difficult and new evaluation method of B site additive element for sputtering fabrication is necessary. Accordingly, in this research, search of an additive element at low cost and quantitative from the viewpoint of energy by first-principles calculation. First of all, the additive elements which capable of substituting for a B site of PZT were searched. Next, change of piezoelectricity was evaluated by change of crystal structure in a PZT system was introduced an additive element that substitution of the B site was possible. As a result, additive elements for the PZT B site capable of improving piezoelectricity were determined.