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Large geometric polarization and magnetic behavior in the multiferroic quasi-2D SrNiF$_4$ fluoride

Authors :
Ibarra-Hernández, W.
Bautista-Hernández, A.
Garcia-Castro, A. C.
Source :
Computational Materials Science, 243, 113120, (2024)
Publication Year :
2024

Abstract

In the last decades, multifunctional single-crystals that show, for example, multiferroic and magnetoelectric responses have attracted considerable attention due to the potential applications and physical phenomena involved in the entanglement of the ferroic orders. This paper investigates the structural, ferroelectric, and magnetic properties of the unexplored layered SrNiF$_4$ fluoride compound. We show that, in terms of the vibrational phonon modes, this fluoride compound shows a tangible ferroelectric behavior with a spontaneous polarization as large as $P_s$ = 14.8 $\mu$C$\cdot$cm$^{-2}$ standing as one of the largest among its family. Besides, based on our findings such ferroelectric polarization presents a geometric origin that is strongly entangled with the octahedral rotations within the $\Gamma_2^-$ phonon mode and enhanced by the structure's $\Gamma_1^+$ mode. We also observed that the spontaneous polarization is coupled to the noncollinear $G$-type antiferromagnetic ordering in the structure allowing a switching of the weak antiferromagnetic component when the polarization is reversed.

Details

Database :
arXiv
Journal :
Computational Materials Science, 243, 113120, (2024)
Publication Type :
Report
Accession number :
edsarx.2406.03610
Document Type :
Working Paper
Full Text :
https://doi.org/10.1016/j.commatsci.2024.113120