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Composition‐ and Pressure‐Induced Relaxor Ferroelectrics: First‐Principles Calculations and Landau‐Devonshire Theory
Author(s) -
Liu ShiYu,
Zhang E,
Liu Shiyang,
Li DeJun,
Li Yaping,
Liu Yingdi,
Shen Yaogen,
Wang Sanwu
Publication year - 2016
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.14350
Subject(s) - relaxor ferroelectric , condensed matter physics , materials science , landau theory , density functional theory , ferroelectricity , composition (language) , polarization (electrochemistry) , thermodynamics , phase transition , physics , chemistry , quantum mechanics , dielectric , linguistics , philosophy , optoelectronics
We report calculations with first‐principles density‐functional theory and Landau–Devonshire theory that provide an atomic‐scale mechanism for the composition‐ and pressure‐induced relaxor ferroelectrics. A multiphase with coexisted cubic structures ( MPCCS ) is found to correspond to any of the composition‐ and pressure‐induced relaxor ferroelectrics. On the other hand, a normal ferroelectric without relaxor behavior is structurally characterized by a single phase. Furthermore, the presence of the MPCCS in a composition‐ and pressure‐induced relaxor increases the degrees of freedom of relaxors and no energy barriers are involved for the rotations of the polarization direction, leading to high electromechanical coefficients.