Structure-property connections in dual-phase multifunctional barium titanate based nanocomposites: Insights from charge density distributions

Abstract

This article presents a comprehensive investigation of dual-phase nano (BaTiO3) - (ZnFe2O4) ceramic composites prepared via a physical mixing route. The qualitative charge density analysis was conducted using Fullprof refinement data, and the results were visualized in 2D and 3D using VESTA software. The atomic bonding of the composite was examined through charge density analysis, focusing on the 1D electron density profile. This analysis was compared with the molecular elastic parameters obtained from previous research using FTIR data on the same composite. The optical properties of the composite were characterized to determine optical conductivity, refractive index, Urbach energy, surface optical effect (SELF, VELF), and optical dielectric constants. The P-E hysteresis loop analysis is conducted to understand the deviations from the expected ferroelectric loop, indicating the presence of lossy capacitance due to field discharge by the conductive ferrite phase, underscoring the dynamic nature of the material's electrical properties. Comprehensive magnetic characterization revealed soft ferromagnetic behavior with intricate magnetic interactions. Correlations between observed physical properties were explored to gain insights into the theoretical changes in charge density, which are responsible for the optical behavior of the composite. The unique approach employed in this study provides valuable information on the charge density distribution and atomic bonding of the composites, highlighting their potential applications in magneto-electric and photonic devices.