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

被引：0
作者：
Li, Caixia [1 ]
Li, Chenglong [1 ]
Ma, Xiaoxuan [2 ]
Wang, Wanru [1 ]
Wu, Chen [1 ]
Ji, Nan [1 ]
Li, Tianqi [1 ]
Lu, Peng [1 ]
Ren, Shuang [1 ]
Zhao, Wenbin [3 ]
机构：
[1] Harbin Univ Sci & Technol, Sch Sci, Harbin 150080, Peoples R China
[2] Dezhou Univ, Sch Energy & Mech Engn, Dezhou 253023, Peoples R China
[3] Harbin Univ Sci & Technol, Sch Mat Sci & Chem Engn, Harbin 150080, Peoples R China
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2025年 / 144卷 / 07期
关键词：
BaTiO3; DFT; Doping; Density of states; Optical properties; SINTERING TEMPERATURE; BATIO3; OXIDES; PHASES;
D O I：
10.1007/s00214-025-03202-8
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
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页数：11
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