Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics

Author

Sanna, Simone ; Schmidt, Wolf Gero

Author_Institution

Lehrstuhl fur Theor. Phys., Univ. Paderborn, Paderborn, Germany

fYear

2011

fDate

24-27 July 2011

Firstpage

1

Lastpage

3

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 LiNbO₃. 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.

Keywords

density functional theory; ferroelectric transitions; lithium compounds; molecular dynamics method; order-disorder transformations; LiNbO₃; density functional theory; ferroelectric phase transition; ferroelectric-paraelectric phase transition; molecular dynamics simulations; order-disorder transition; structural phase transition; Ions; Lithium niobate; Niobium; Nonlinear optics; Optical reflection; Temperature distribution; Temperature measurement; Curie Temperature; Density Functional Theory; Ferroelectrics; LiNbO3; Molecular Dynamics; Phase Transition;

fLanguage

English

Publisher

ieee

Conference_Titel

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

Conference_Location

Vancouver, BC

Print_ISBN

978-1-4577-1162-6

Electronic_ISBN

978-1-4577-1161-9

Type

conf

DOI

10.1109/ISAF.2011.6014118

Filename

6014118