DFT and experimental studies of lead-free piezoelectric Ca and Zr doped Barium Titanate (BCZT)

What is it about?

Density functional theory was used to investigate the structure and polarization of lead-free piezoelectric, Ba(1-x)CaxZryTi(1−y)O3, perovskite solid solutions namely BT, BZT, BCT and BCZT. The compositions investigated by DFT calculations were synthesised by solid oxide route and analysed using X-ray diffraction. Structural properties obtained using DFT analysis and rietveld refinement of BCZT; polarization obtained using berry phase calculations and experimentally obtained ferroelectric behaviour were compared. Further dielectric and piezoelectric properties of BCZT were studied.

Featured Image

Why is it important?

Density Functional Theory (DFT) was used as a guide in designing of Barium Calcium Zirconium Titanate based lead free materials by engineering the dopant levels to achieve improved properties. Comparison of DFT study results with structural and ferroelectric properties of experimentally synthesized BCZT.

Perspectives