中国物理B ›› 2015, Vol. 24 ›› Issue (12): 127702-127702.doi: 10.1088/1674-1056/24/12/127702

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O3

杨丽娟a b, 武灵芝c, 董帅b   

  1. a School of Information Science and Technology, Suqian College, Suqian 223800, China;
    b Department of Physics, Southeast University, Nanjing 211189, China;
    c School of Geography and Biological Information, Nanjing University of Posts and Telecommunications, Nanjing 210046, China
  • 收稿日期:2015-08-22 修回日期:2015-09-28 出版日期:2015-12-05 发布日期:2015-12-05
  • 通讯作者: Dong Shuai E-mail:sdong@seu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51322206 and 11274060) and the Natural Science Foundation of Jiangsu Province, China (Grant No. 15KJB140009).

First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O3

Yang Li-Juan (杨丽娟)a b, Wu Ling-Zhi (武灵芝)c, Dong Shuai (董帅)b   

  1. a School of Information Science and Technology, Suqian College, Suqian 223800, China;
    b Department of Physics, Southeast University, Nanjing 211189, China;
    c School of Geography and Biological Information, Nanjing University of Posts and Telecommunications, Nanjing 210046, China
  • Received:2015-08-22 Revised:2015-09-28 Online:2015-12-05 Published:2015-12-05
  • Contact: Dong Shuai E-mail:sdong@seu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51322206 and 11274060) and the Natural Science Foundation of Jiangsu Province, China (Grant No. 15KJB140009).

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摘要： Ba(Zr, Ti)O3 is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO3 and Ba(Zr, Ti)O3 supercells are studied. All possible ion configurations of BaZr0.5Ti0.5O3 and BaZr0.25Ti0.75O3 are constructed in a 2× 2× 2 supercell. For the half-substituted case, divergence of ferroelectric properties is found from these structures, which greatly depends on the arrangements of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba(Zr, Ti)O3. In addition, a model based on the thermal statistics gives the averaged polarization for Ba(Zr, Ti)O3, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba(Zr, Ti)O3.

关键词: relaxor, ferroelectric, Ba(Zr, Ti)O3

Abstract: Ba(Zr, Ti)O3 is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO3 and Ba(Zr, Ti)O3 supercells are studied. All possible ion configurations of BaZr0.5Ti0.5O3 and BaZr0.25Ti0.75O3 are constructed in a 2× 2× 2 supercell. For the half-substituted case, divergence of ferroelectric properties is found from these structures, which greatly depends on the arrangements of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba(Zr, Ti)O3. In addition, a model based on the thermal statistics gives the averaged polarization for Ba(Zr, Ti)O3, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba(Zr, Ti)O3.

Key words: relaxor, ferroelectric, Ba(Zr,Ti)O3

中图分类号:  (Polarization and depolarization)

  • 77.22.Ej
77.55.fe (BaTiO3-based films) 77.80.Jk (Relaxor ferroelectrics)