DocumentCode
1287330
Title
Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics
Author
Sanna, Simone ; Schmidt, Wolf Gero
Author_Institution
Lehrstuhl fur Theorethische Phys., Univ. Paderborn, Paderborn, Germany
Volume
59
Issue
9
fYear
2012
fDate
9/1/2012 12:00:00 AM
Firstpage
1925
Lastpage
1928
Abstract
Ab initio molecular dynamics within density functional theory is used for the first time 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 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.
Keywords
ab initio calculations; density functional theory; displacive transformations; ferroelectric Curie temperature; ferroelectric transitions; lithium compounds; molecular dynamics method; order-disorder transformations; Curie temperature; LiNbO3; ab initio calculation; density functional theory; displacive transformation; ferroelectric-paraelectric phase transition; ionic species; molecular dynamics method; order-disorder transition; structural phase transition; Crystals; Ions; Lithium niobate; Optical scattering; Temperature distribution; Temperature measurement;
fLanguage
English
Journal_Title
Ultrasonics, Ferroelectrics, and Frequency Control, IEEE Transactions on
Publisher
ieee
ISSN
0885-3010
Type
jour
DOI
10.1109/TUFFC.2012.2408
Filename
6306010
Link To Document