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Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate
Author(s) -
Song YuMin,
Dai JianQing,
Xu JieWang,
Cheng HeMing,
Li RuYan
Publication year - 2017
Publication title -
international journal of applied ceramic technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.4
H-Index - 57
eISSN - 1744-7402
pISSN - 1546-542X
DOI - 10.1111/ijac.12741
Subject(s) - piezoelectricity , phonon , materials science , ab initio , dielectric , density functional theory , condensed matter physics , aluminate , dielectric function , pseudopotential , plane wave , perturbation theory (quantum mechanics) , ion , lattice (music) , ab initio quantum chemistry methods , computational chemistry , physics , quantum mechanics , molecule , chemistry , optoelectronics , cement , acoustics , composite material , metallurgy
Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R 3c phase BiAlO 3 with rhombohedral structure by the generalized gradient approximation ( GGA ) of density function theory ( DFT ) and density functional perturbation theory ( DFPT ) using the plane wave ( PAW ) method of VASP code. The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε 11 and piezoelectric element e 26 are basically due to low‐frequency infrared ( IR ) active phonons (ω λ = 1.561 and 1.962 TH z) with E irreducible representation.