Theoretical Predictions on the Effective Piezoelectric Coefficients of Wurtzite LaN Compound from DFT and DFPT Calculations

To study the structural, elastic, piezoelectric and dielectric properties of wurtzite LaN, we have used ab initio total-energy pseudopotential plane-wave method (PP-PW) based on density functional theory (DFT) perturbation (DFPT), performed with generalized gradient approximation (GGA) as well local (LDA). The elastic constants calculations are all positive satisfy mechanical stability conditions. were done by means second derivative linear-response respect to a strain modification electric field. compound shows large effective constant (d33) order 66.96 77.260 pC/N GGA LDA calculations, respectively. electromechanical coupling coefficients been calculated. Finally, our findings indicate that LaN has high value which allows it be direct competitor lead zirconate titanate (PZT). results obtained in this work open door empirical verification then possibility application various devices basis, especially biomedical.