Large magnetic anisotropy in quasi one-dimensional spin-1/2 fluoride antiferromagnets with a d(z2)1 ground state

TL;DR

This study predicts that certain quasi-one-dimensional fluoride compounds with d(z2)1 ground states exhibit exceptionally high magnetic anisotropy, offering new platforms for testing quantum many-body theories.

Contribution

The paper introduces hybrid density functional calculations showing that fluoride systems with d(z2)1 ground states have superior magnetic anisotropy compared to known materials.

Findings

Predicted magnetic anisotropies surpass those of Sr2CuO3.

Inter-chain coupling in Ag2+ fluoride is nearly five orders of magnitude weaker.

Quasi-one-dimensional d(z2)1 systems are promising for quantum physics research.

Abstract

Hybrid density functional calculations are performed for a variety of systems containing d9 ions (Cu2+, Ag2+), and exhibiting quasi-one-dimensional magnetic properties. In particular we study fluorides containing these ions in a rarely encountered compressed octahedral coordination which forces the unpaired electron in the d(z2) orbital. We predict that such systems should exhibit magnetic anisotropies surpassing that of Sr2CuO3 - one of the best realizations of an one-dimensional system known to date. In particular we predict that the inter-chain coupling in the Ag2+ containing [AgF][BF4] should be nearly five orders of magnitude smaller than the intra-chain interaction. Our results indicate that quasi-one-dimensional spin-1/2 systems containing chains with spin sites in a d(z2)1 local ground state could constitute a versatile model for testing modern theories of quantum many-body physics in the solid state.