Published in

Institute of Electrical and Electronics Engineers, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 9(59), p. 1925-1928, 2012

DOI: 10.1109/tuffc.2012.2408

2011 International Symposium on Applications of Ferroelectrics (ISAF/PFM) and 2011 International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials

DOI: 10.1109/isaf.2011.6014118

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Ferroelectric Phase Transition in LiNbO3: Insights From Molecular Dynamics

Journal article published in 2012 by Simone Sanna ORCID, Wolf Gero Schmidt ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Ab initio molecular dynamics within density functional theory is used for the first time 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 a range of about 100K and involving different ionic species at different temperatures. Because of the different behavior of the Li and Nb sublattices, the ferroelectric transition displays both displacive and order¿disorder character.