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- W2173337101 abstract "Molecular dynamics simulations in the framework of the density functional theory are used for the first time in order to model the ferroelectric-paraelectric phase transition in LiNbO 3 . Our calculations show that the structural phase transition is not an abrupt event, but rather a continuous process occurring over about 100 K and involving different ionic species at different temperatures. Because of the different behavior of the Li and Nb sublattice, the ferroelectric transition displays both displacive and order-disorder character." @default.
- W2173337101 created "2016-06-24" @default.
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- W2173337101 date "2011-07-01" @default.
- W2173337101 modified "2023-10-01" @default.
- W2173337101 title "Ferroelectric phase transition in LiNbO<inf>3</inf>: Insights from molecular dynamics" @default.
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- W2173337101 doi "https://doi.org/10.1109/isaf.2011.6014118" @default.
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