Role of A-site Ca and B-site Zr substitution in BaTiO3 lead-free compounds: Combined experimental and first principles density functional theoretical studies

We report on the combined experimental and theoretical simulation results of lead-free ferroelectrics, Ba(1-x)CaxTiO3 (x = 0.0–0.3) and BaTi(1-y)ZryO3 (y = 0.0–0.2), synthesized by standard solid state reaction method. First principles density functional calculations are used to investigate the elec...

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Veröffentlicht in:	Journal of applied physics 2018-05, Vol.123 (20)
Hauptverfasser:	Keswani, Bhavna C., Saraf, Deepashri, Patil, S. I., Kshirsagar, Anjali, James, A. R., Kolekar, Y. D., Ramana, C. V.
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied physics Barium titanates Calcium Chemical synthesis Coefficients Composition Crystal structure Density Dielectric properties Electric fields Electron micrographs Electronic structure Electrostriction Ferroelectric materials Ferroelectricity First principles Hysteresis loops Lead free Mathematical analysis Piezoelectricity Polarization Substitution reactions Temperature dependence X-ray diffraction Zirconium
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