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Ordering/displacive ferrielectricity in 2D CuInP2S6.

Authors :
Vysochanskii, Yulian
Liubachko, Vitalii
Glukhov, Konstantin
Yevych, Ruslan
Kohutych, Anton
Hryts, Viacheslav
Dziaugys, Andrius
Banys, Juras
Source :
Ferroelectrics; 2024, Vol. 618 Issue 1, p906-915, 10p
Publication Year :
2024

Abstract

Using DFT-based molecular dynamics simulation of Cu<superscript>+</superscript> cations flipping and In<superscript>3+</superscript> cations displacive dynamics, we clarify the dipole ordering of CuInP<subscript>2</subscript>S<subscript>6</subscript> ferrielectrics through the second order Jahn-Teller effect which determines the double-well potential for copper cations as well as three-well potential for indium cations inside the structural layers. The temperature dependence of the spatial distribution of Cu<superscript>+</superscript> and In<superscript>3+</superscript> cations is also described within the quantum anharmonic oscillator model. In<superscript>3+</superscript> cations play a decisive role in the character of the polar ordering: at ambient or for positive pressures, the first order transition occurs; with the rise of negative compression, the ferrielectric transition evolves to the second order. The peculiarities of spontaneous polarization switching are related to the contributions of copper and indium cationic sublattices. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00150193
Volume :
618
Issue :
1
Database :
Complementary Index
Journal :
Ferroelectrics
Publication Type :
Academic Journal
Accession number :
175687904
Full Text :
https://doi.org/10.1080/00150193.2023.2300600