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|Author(s):||Eric J. Cockayne; Benjamin P. Burton; L Bellaiche;|
|Title:||Temperature-Dependent Behavior of PbSc1/2Nb1/2O3 From First Principles|
|Published:||July 01, 2001|
|Abstract:||We study the ferroelectric phase transition in PbSc1/2Nb1/2O3 (PSN) using a first-principles effective Hamiltonian approach. Results for PSN with NaCl-type ordering of Sc and Nb on the B sites shows that a Pb-centered effective Hamiltonian is appropriate for the ordered cell. We obtain a complete effective Hamiltonian for ordered PSN that has the form of effective Hamiltonians for simple perovskites. We modify the effective Hamiltonian to include the effects of Sc-Nb disorder by adding one additional term giving the effective force on the Pb site due to the nearest neighbor B-site cations. Monte Carlo simulations of our model shows that disordered PSN has a lower Curie temperature than ordered PSN, in agreement with a previous first-principles study based on a virtual crystal approach. No evidence for relaxor behavior is seen in our model.|
|Conference:||AIP Conference Proceedings|
|Proceedings:||Workshop on Fundamental Physics of Ferroelectrics | 11th | Fundamental Physics of Ferroelectrics 2001: 11th Williamsburg Workshop|
|Dates:||February 4-7, 2001|
|Keywords:||dielectric permittivity,ferroelectric phase transitions,lead scandium niobate,PSN,relaxor ferroelectrics|
|Research Areas:||Physics, Condensed Matter Physics, Phase Diagrams|