Title :
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
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;
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
DOI :
10.1109/ISAF.2011.6014118
