Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO<sub>3</sub>: An Ab-Initio Quantum Mechanical Treatment

Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO<sub>3</sub>: An Ab-Initio Quantum Mechanical Treatment

The phase transitions between paraelectric (PE) and ferroelectric (FE) isomorph phases of LiNbO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>3</mn></msub>&l...

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Bibliographic Details
Main Authors: Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Symmetry
Subjects:
lithium niobate
ferroelectricity
DFT-simulation
CRYSTAL code
IR spectrum
isotopic substitution
Online Access:https://www.mdpi.com/2073-8994/13/9/1650

Internet

https://www.mdpi.com/2073-8994/13/9/1650

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