Research on the influence of uniaxial stress on the properties of PbTiO3 using first-principles

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Computational Materials Science Pub Date : 2025-03-15 DOI:10.1016/j.commatsci.2025.113814
Yangyang Cheng , Yali Yi , Qingwen Kuang , Xiangcheng Chu , Herong Jin
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Abstract

As a classic type of ABO3 ferroelectric ceramic, PbTiO3 is widely applied in fields such as electronic communication and piezoelectric driving. However, the influences of uniaxial stress on its structure, elasticity, and optical properties remain unclear. This study adopted the first-principles method based on density functional theory to investigate the changes in properties like the crystal structure and electronic structure of PbTiO3 under the action of uniaxial tensile and compressive stresses. Based on the time-dependent density functional theory (TD-DFT), the optical properties including the dielectric function, refractive index, reflectivity, absorption coefficient, and energy loss coefficient were calculated. It was found that when the uniaxial compressive stress was approximately 3.7 GPa, the structure transformed from the tetragonal phase to the cubic phase. When the compressive stress reached 4 GPa, it became a direct bandgap semiconductor. The uniaxial tensile stress increased the bandgap value by a maximum of 11.6 %, yet it always remained an indirect bandgap semiconductor. The mechanical properties of PbTiO3 gradually increased with the increase of uniaxial compressive stress, while the uniaxial tensile stress increased its degree of anisotropy. Regarding optical properties, the uniaxial compressive stress increased the static dielectric function and static refractive index, and the uniaxial tensile stress increased the extinction coefficient and electrical conductivity. However, it had a relatively small impact on the energy loss coefficient. This study provides theoretical guidance for understanding the response mechanism of PbTiO3 to stress-induced modulation and for the research and development of high-performance and stable piezoelectric devices.

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作为一种典型的 ABO3 铁电陶瓷,PbTiO3 被广泛应用于电子通信和压电驱动等领域。然而,单轴应力对其结构、弹性和光学性能的影响仍不清楚。本研究采用基于密度泛函理论的第一性原理方法,研究了单轴拉伸和压缩应力作用下 PbTiO3 晶体结构和电子结构等性质的变化。基于时变密度泛函理论(TD-DFT),计算了介电函数、折射率、反射率、吸收系数和能量损失系数等光学性质。结果发现,当单轴压应力约为 3.7 GPa 时,结构从四方相转变为立方相。当压应力达到 4 GPa 时,它变成了直接带隙半导体。单轴拉伸应力最大可使带隙值增加 11.6%,但它始终是一种间接带隙半导体。随着单轴压应力的增加,PbTiO3 的机械性能逐渐提高,而单轴拉应力则增加了其各向异性程度。在光学特性方面,单轴压应力增加了静态介电函数和静态折射率,单轴拉应力增加了消光系数和导电率。然而,它对能量损失系数的影响相对较小。该研究为理解 PbTiO3 对应力诱导调制的响应机制以及研究和开发高性能、稳定的压电器件提供了理论指导。
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来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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