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Ab Initio Statistical Mechanics Of The Ferroelectric Phase Transition In Pbtio3

PHYSICAL REVIEW B, no. 10 (1997): 6161-6173

Cited: 98|Views21

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first orderdensity function theoryfirst principlematerials sciencephase transitionMore(3+)

Abstract

An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from ab initio pseudopotential local-density-functional total-energy and linear-response calculations through the use of a localized, symmetrized basis set of ''lattice Wannier functions.'' Explicit parametrization of the polar lattice Wannier functions is ...More

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U. V. Waghmare

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K. M. Rabe

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