Diffuse ferroelectric phase transitions in Pb-substituted PbFe1/2∕Nb1/2O3

Bhat, V. V. ; Umarji, A. M. ; Shenoy, V. B. ; Waghmare, U. V. (2005) Diffuse ferroelectric phase transitions in Pb-substituted PbFe1/2∕Nb1/2O3 Physical Review B: Condensed Matter and Materials Physics, 72 (1). Article ID 014104. ISSN 1098-0121

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Official URL: https://journals.aps.org/prb/abstract/10.1103/Phys...

Related URL: http://dx.doi.org/10.1103/PhysRevB.72.014104


We investigate effects of cation (K, Ca, Sr, Ba, La, Bi, Tl, Ag) substitution at Pb-site in PbFe1/2∕Nb1/2O3 (PFN) on its diffuse ferroelectric phase transition (DPT) through measurements and modeling of the temperature dependence of its dielectric constant. We find that the chemical trends in experimentally determined rates of change of transition temperature and diffuseness with substituent concentration are governed by two parameters, nominal and Born effective charges calculated within first-principles density functional theory. We introduce “ferroactivity” of an atom using these charges and use it in a generalized Weiss molecular field theory that accounts for the disorder to explain chemical trends in the DPT found experimentally, suggesting guidelines to tune properties of ferroelectrics.

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