Understanding A and B-site engineered lead-free Ba<sub>(1−x)</sub>Ca<sub>x</sub>Zr<sub>y</sub>Ti<sub>(1−y)</sub>O<sub>3</sub> piezoceramics: a perspective from DFT
S. Premkumar, S. Radhakrishnan, V. L. Mathe
Abstract
DFT has been used to investigate the structural and polarization of Ba<sub>(1-x)</sub>Ca<sub>x</sub>Zr<sub>y</sub>Ti<sub>(1−y)</sub>O<sub>3</sub>, perovskite solid solutions namely BaTiO<sub>3</sub> (BT), Ba(Zr<sub>0.125</sub>Ti<sub>0.875</sub>)O<sub>3</sub> (BZT), (Ba<sub>0.875</sub>Ca<sub>0.125</sub>)TiO<sub>3</sub> (BCT) and Ba<sub>0.875</sub>Ca<sub>0.125</sub>(Zr<sub>0.125</sub>Ti<sub>0.875</sub>)O<sub>3</sub> (BCZT).
Topics & Concepts
Materials scienceCrystallographyMineralogyChemistryFerroelectric and Piezoelectric MaterialsMultiferroics and related materialsMicrowave Dielectric Ceramics Synthesis