Electrostriction coefficient of ferroelectric materials from ab initio computation
Z. Jiang,
R. Zhang,
F. Li,
L. Jin,
N. Zhang,
D. Wang,
C.-L. Jia
Affiliations
Z. Jiang
Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi’an Jiaotong University, Xi’an 710049, China
R. Zhang
Department of Physics, State Key Laboratory of Photoelectric Technology and Functional Materials (Cultivation Base), Northwest University, Xi’an 710069, China
F. Li
Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi’an Jiaotong University, Xi’an 710049, China
L. Jin
Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi’an Jiaotong University, Xi’an 710049, China
N. Zhang
Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi’an Jiaotong University, Xi’an 710049, China
D. Wang
Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi’an Jiaotong University, Xi’an 710049, China
C.-L. Jia
Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi’an Jiaotong University, Xi’an 710049, China
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that ab initio techniques developed in recent years can be exploited to compute and understand electrostriction of ferroelectric materials. Here, electrostriction coefficients of ferroelectric BaTiO3, PbTiO3, as well as dielectric BaZrO3, are obtained and analyzed. Possible causes of the difference between experimental and numerical results are discussed. We also identified that relative displacements between certain ions at a given polarization could be a good indicator of a material’s electrostriction property.
