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<p>The cubic phase structures of Ba<sub>0.875</sub>Ca<sub>0.125</sub>Ti<sub>1-<i>x</i></sub>Hf<sub><i>x</i></sub>O<sub>3</sub> (BCTH, <i>x</i> = 0, 0.125, 0.250, 0.375, 0.500) were investigated using first-principles calculations. The impact of Hf doping on the structural, electronic, and optical properties of Ba<sub>0.875</sub>Ca<sub>0.125</sub>TiO<sub>3</sub> ceramics was analyzed. It was found that the doped ceramics maintain the characteristics of a direct band gap, where the band near the Fermi plane is mainly composed of the electronic states of Ti-3d and O-2p layers. The optical properties, including the dielectric function, refractive index, absorption, reflectivity, and loss function of BCTH, were calculated. As the band gap increases, the contribution of hafnium to the density of states deviates from the Fermi level, resulting in significant fluctuations in the ultraviolet region. This indicates a stronger optical response in that region. This study offers theoretical insights into BCTH and enhances our understanding of (Ca, Hf)-modified BaTiO<sub>3</sub> for applications in optoelectronic materials.</p>

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First-principles study on structural, electronic, and optical properties of Hf-modified (Ba,Ca)TiO3

  • 期刊论文

  • 发表日期：

    2025年6月2日

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  • Caixia Li,
  • Chenglong Li,
  • Xiaoxuan Ma,
  • Wanru Wang,
  • Chen Wu,
  • Nan Ji,
  • Tianqi Li,
  • Peng Lu,
  • Shuang Ren,
  • Wenbin Zhao

摘要

The cubic phase structures of Ba0.875Ca0.125Ti1-xHfxO3 (BCTH, x = 0, 0.125, 0.250, 0.375, 0.500) were investigated using first-principles calculations. The impact of Hf doping on the structural, electronic, and optical properties of Ba0.875Ca0.125TiO3 ceramics was analyzed. It was found that the doped ceramics maintain the characteristics of a direct band gap, where the band near the Fermi plane is mainly composed of the electronic states of Ti-3d and O-2p layers. The optical properties, including the dielectric function, refractive index, absorption, reflectivity, and loss function of BCTH, were calculated. As the band gap increases, the contribution of hafnium to the density of states deviates from the Fermi level, resulting in significant fluctuations in the ultraviolet region. This indicates a stronger optical response in that region. This study offers theoretical insights into BCTH and enhances our understanding of (Ca, Hf)-modified BaTiO3 for applications in optoelectronic materials.