Tuning interchain ferromagnetic instability in A2Cr3As3 ternary arsenides by chemical pressure and uniaxial strain

TL;DR

This study uses density functional theory to explore how chemical pressure and uniaxial strain influence magnetic properties in A2Cr3As3 arsenides, revealing tunable interchain ferromagnetic interactions related to structural distortions.

Contribution

It demonstrates that uniaxial strain and alkali metal substitution can effectively tune interchain ferromagnetic coupling in A2Cr3As3 compounds, linking structural distortions to magnetic instability.

Findings

Interchain ferromagnetic coupling varies non-monotonically with cation size.

Uniaxial strain can induce a transition towards ferromagnetic instability.

Rb substitution enhances ferromagnetic tendencies, consistent with experiments.

Abstract

We analyze the effects of chemical pressure induced by alkali metal substitution and uniaxial strain on magnetism in the A2Cr3As3 (A = Na, K, Rb, Cs) family of ternary arsenides with quasi-one dimensional structure. Within the framework of the density functional theory, we predict that the non-magnetic phase is very close to a 3D collinear ferrimagnetic state, which realizes in the regime of moderate correlations, such tendency being common to all the members of the family with very small variations due to the different interchain ferromagnetic coupling. We uncover that the stability of such interchain ferromagnetic coupling has a non-monotonic behavior with increasing the cation size, being critically related to the degree of structural distortions which is parametrized by the Cr-As-Cr bonding angles along the chain direction. In particular, we demonstrate that it is boosted in the case of the Rb, in agreement with recent experiments. We also show that uniaxial strain is a viable tool to tune the non-magnetic phase towards an interchain ferromagnetic instability. The modifcation of the shape of the Cr triangles within the unit cell favors the formation of a net magnetization within the chain and of a ferromagnetic coupling among the chains. This study can provide relevant insights about the interplay between superconductivity and magnetism in this class of materials.