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<p>Barium Titanate (BaTiO<sub>3</sub>, BTO) is a versatile ferroelectric material whose functional properties can be effectively tuned through compositional modification. In this work, structural, optical and electronic properties of Ca/Zr co-doping in BaTiO<sub>3</sub> are investigated through the synthesis of BaTiO<sub>3</sub> and Ba<sub>0.85</sub>Ca<sub>0.15</sub>Ti<sub>0.9</sub>Zr<sub>0.1</sub>O<sub>3</sub> (BCTZ) ceramics via the solid-state reaction method. Structural and microstructural characterizations were carried out using XRD with Rietveld refinement, Raman spectroscopy, and SEM/TEM analyses, complemented by density functional theory (DFT) calculations. XRD results confirm a tetragonal <i>P</i>4<i>mm</i> structure for BTO, while Ca/Zr co-doping in BCTZ leads to a reduction in tetragonality and unit cell volume accompanied by increased lattice strain, as quantified using Scherrer’s and Williamson-Hall (W-H) analyses. Raman spectra exhibit mode shifts and broadening in BCTZ, indicating enhanced local structural distortion and weakened long-range ferroelectric order. SEM and TEM analyses reveal a reduction in particle size for BCTZ, consistent with strain-induced growth inhibition. DFT calculations corroborate the experimentally observed reduction in tetragonality and further indicate a widened and cleaner bandgap with modified orbital contributions near the band edges upon Ca/Zr co-doping suggesting enhanced functional tunability. Overall, this study demonstrates that Ca and Zr co-doping induces significant structural distortion, enhanced lattice strain, and tuning of electronic properties in BaTiO<sub>3</sub>. Although comprehensive dielectric, ferroelectric, and piezoelectric characterizations are not included, the results provide fundamental insights into compositional tuning strategies for BaTiO<sub>3</sub>-based functional materials.</p>

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Lattice engineering of BaTiO3 ceramics through Ca/Zr co-doping: experimental and first-principles analysis

  • 期刊论文

  • 发表日期：

    2026年3月23日

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  • Farha Jabeen,
  • Mohammad Ubaid,
  • Raghvendra Pandey,
  • M. Shahid Khan

摘要

Barium Titanate (BaTiO3, BTO) is a versatile ferroelectric material whose functional properties can be effectively tuned through compositional modification. In this work, structural, optical and electronic properties of Ca/Zr co-doping in BaTiO3 are investigated through the synthesis of BaTiO3 and Ba0.85Ca0.15Ti0.9Zr0.1O3 (BCTZ) ceramics via the solid-state reaction method. Structural and microstructural characterizations were carried out using XRD with Rietveld refinement, Raman spectroscopy, and SEM/TEM analyses, complemented by density functional theory (DFT) calculations. XRD results confirm a tetragonal P4mm structure for BTO, while Ca/Zr co-doping in BCTZ leads to a reduction in tetragonality and unit cell volume accompanied by increased lattice strain, as quantified using Scherrer’s and Williamson-Hall (W-H) analyses. Raman spectra exhibit mode shifts and broadening in BCTZ, indicating enhanced local structural distortion and weakened long-range ferroelectric order. SEM and TEM analyses reveal a reduction in particle size for BCTZ, consistent with strain-induced growth inhibition. DFT calculations corroborate the experimentally observed reduction in tetragonality and further indicate a widened and cleaner bandgap with modified orbital contributions near the band edges upon Ca/Zr co-doping suggesting enhanced functional tunability. Overall, this study demonstrates that Ca and Zr co-doping induces significant structural distortion, enhanced lattice strain, and tuning of electronic properties in BaTiO3. Although comprehensive dielectric, ferroelectric, and piezoelectric characterizations are not included, the results provide fundamental insights into compositional tuning strategies for BaTiO3-based functional materials.