Composition‐ and Pressure‐Induced Relaxor Ferroelectrics: First‐Principles Calculations and Landau‐Devonshire Theory
JOURNAL OF THE AMERICAN CERAMIC SOCIETY(2016)
Abstract
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.
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Key words
density functional theory,electromechanical properties,ferroelectricity/ferroelectric materials,microstructure,relaxors
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