Open AccessThe Electronic and Ferroelectric Properties in Strontium and Zirconium Doped BaTiO3 from First-Principles Calculations
Author(s) -
Haolei Shen,
Peng Wang,
Rongri Tan,
You-Sheng Yu
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2209/1/012016
Subject(s) - ferroelectricity , tetragonal crystal system , materials science , zirconium , condensed matter physics , dielectric , doping , density functional theory , relaxation (psychology) , polarization (electrochemistry) , electronic structure , charge density , crystal structure , crystallography , computational chemistry , chemistry , physics , optoelectronics , quantum mechanics , psychology , social psychology , metallurgy
The structure, electronic and ferroelectric properties of BSZT were investigated based on first-principles calculations. The result of relaxation structure and two-dimensional charge density indicates that the tetragonal crystalline structure is distorted after Sr and Zr doping. The double-well curve fits well with the phenomenological Landau-Devonshire theory. Moreover, the smaller Zr ion displacement leads to a lower spontaneous polarization of BSZT than the original BaTiO 3 . The hybridization between the 3d states of Ti and the 2p states of O, and the hybridization between the 4d states of Zr and the 2p states of O are observed in the density of states, which is the reason for the ferroelectricity of BSZT materials.