Magnetostriction and ferroelectric state in AgCrS$_2$

TL;DR

This study investigates how magnetostriction in AgCrS$_2$ induces lattice distortions that result in ferroelectric polarization, revealing the interplay between magnetic order and electric properties.

Contribution

It demonstrates the connection between magnetostriction-induced lattice distortions and ferroelectricity in AgCrS$_2$ through band structure calculations.

Findings

Magnetostriction causes long and short Cr-Cr bonds based on spin alignment.

Lattice distortions lead to CrS$_6$ octahedra distortions.

These distortions develop spontaneous electric polarization.

Abstract

The band structure calculations in the GGA+U approximation show the presence of additional lattice distortions in the magnetically ordered phase of AgCrS$_2$. The magnetostriction leads to formation of the long and short Cr-Cr bonds in the case when respective Cr ions have the same or opposite spin projections. These changes of the Cr lattice are accompanied by distortions of the CrS$_6$ octahedra, which in its turn leads to development of the spontaneous electric polarization.