中国物理B ›› 2025, Vol. 34 ›› Issue (1): 17702-017702.doi: 10.1088/1674-1056/ad9ba0

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Optimization of Skanavi model and its application to high permittivity materials

Hao Luo(罗昊), Xinrui Qin(秦新瑞), Kejia Geng(耿可佳), Cuncun Kong(孔存存), and Pengfei Cheng(成鹏飞)†   

  1. School of Science, Xi'an Polytechnic University, Xi'an 710048, China
  • 收稿日期:2024-09-06 修回日期:2024-10-23 接受日期:2024-12-09 发布日期:2024-12-24
  • 通讯作者: Pengfei Cheng E-mail:pfcheng@xpu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51277138), the Natural Science Basic Research Program of Shaanxi Province of China (Grant No. 2021JM-442), and the Fund from the Shaanxi Provincial Science and Technology Department for Qin Chuangyuan Scientist + Engineer Team (Grant No. 2024QCY-KXJ-194).

Optimization of Skanavi model and its application to high permittivity materials

Hao Luo(罗昊), Xinrui Qin(秦新瑞), Kejia Geng(耿可佳), Cuncun Kong(孔存存), and Pengfei Cheng(成鹏飞)†   

  1. School of Science, Xi'an Polytechnic University, Xi'an 710048, China
  • Received:2024-09-06 Revised:2024-10-23 Accepted:2024-12-09 Published:2024-12-24
  • Contact: Pengfei Cheng E-mail:pfcheng@xpu.edu.cn
  • About author:2025-017702-241290.pdf
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51277138), the Natural Science Basic Research Program of Shaanxi Province of China (Grant No. 2021JM-442), and the Fund from the Shaanxi Provincial Science and Technology Department for Qin Chuangyuan Scientist + Engineer Team (Grant No. 2024QCY-KXJ-194).

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摘要： A novel method is introduced to optimize the traditional Skanavi model by decomposing the electric field of molecules into the electric field of ions and quantitatively describing the ionic-scale electric field by the structural coefficient of the effective electric field. Furthermore, the optimization of the Skanavi model is demonstrated and the ferroelectric phase transition of BaTiO$_3$ crystals is revealed by calculating the optical and static permittivities of BaTiO$_{3}$, CaTiO$_{3}$, and SrTiO$_{3}$ crystals and the structure coefficients of the effective electric field of BT crystals after Ti$^{4+}$ displacement. This research compensates for the deficiencies of the traditional Skanavi model and refines the theoretical framework for analyzing dielectric properties in high permittivity materials.

关键词: electric field, structural coefficient, permittivity, Skanavi model

Abstract: A novel method is introduced to optimize the traditional Skanavi model by decomposing the electric field of molecules into the electric field of ions and quantitatively describing the ionic-scale electric field by the structural coefficient of the effective electric field. Furthermore, the optimization of the Skanavi model is demonstrated and the ferroelectric phase transition of BaTiO$_3$ crystals is revealed by calculating the optical and static permittivities of BaTiO$_{3}$, CaTiO$_{3}$, and SrTiO$_{3}$ crystals and the structure coefficients of the effective electric field of BT crystals after Ti$^{4+}$ displacement. This research compensates for the deficiencies of the traditional Skanavi model and refines the theoretical framework for analyzing dielectric properties in high permittivity materials.

Key words: electric field, structural coefficient, permittivity, Skanavi model

中图分类号:  (Ferroelectricity and antiferroelectricity)

  • 77.80.-e
77.80.B- (Phase transitions and Curie point) 77.84.-s (Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials) 77.84.Bw (Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)