This article presents a comprehensive investigation of dual-phase nano (BaTiO) - (ZnFeO) 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.

中文翻译：

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双相多功能钛酸钡基纳米复合材料的结构-性能联系：来自电荷密度分布的见解

本文对通过物理混合途径制备的双相纳米 (BaTiO) - (ZnFeO) 陶瓷复合材料进行了全面研究。使用 Fullprof 细化数据进行定性电荷密度分析，并使用 VESTA 软件以 2D 和 3D 形式可视化结果。通过电荷密度分析检查复合材料的原子键合，重点关注一维电子密度分布。该分析与先前研究中使用同一复合材料的 FTIR 数据获得的分子弹性参数进行了比较。对复合材料的光学特性进行表征，以确定光导率、折射率、乌尔巴赫能量、表面光学效应（SELF、VELF）和光学介电常数。进行 PE 磁滞回线分析是为了了解与预期铁电回线的偏差，表明由于导电铁氧体相的场放电而存在有损电容，强调了材料电性能的动态性质。全面的磁性表征揭示了具有复杂磁相互作用的软铁磁行为。研究人员探索了观察到的物理特性之间的相关性，以深入了解电荷密度的理论变化，而电荷密度是复合材料光学行为的原因。这项研究采用的独特方法提供了有关复合材料的电荷密度分布和原子键合的宝贵信息，突出了它们在磁电和光子器件中的潜在应用。