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- W2056584196 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." @default.
- W2056584196 created "2016-06-24" @default.
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- W2056584196 date "2001-01-01" @default.
- W2056584196 modified "2023-09-26" @default.
- W2056584196 title "Temperature-dependent behavior of PbSc[sub 1/2]Nb[sub 1/2]O[sub 3] from first principles" @default.
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- W2056584196 doi "https://doi.org/10.1063/1.1399704" @default.
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