Study of magnetic interactions in a spin liquid, Sr3NiPtO6 using density functional approach

TL;DR

This study uses density functional theory to explore magnetic interactions in Sr3NiPtO6, revealing a metal-insulator transition and the significance of intra-chain antiferromagnetic interactions in the spin liquid phase.

Contribution

It provides the first ab initio analysis of magnetic interactions in Sr3NiPtO6, highlighting the role of intra-chain antiferromagnetic coupling in the spin liquid state.

Findings

Finite exchange interaction causes a metal-insulator transition.

Magnetic solutions are large band gap insulators, non-magnetic are metallic.

Intra-chain Ni moments are antiferromagnetically coupled.

Abstract

We investigate the magnetic interactions in Sr3NiPtO6, characterized to be a spin liquid using ab initio calculations. The results reveal a novel metal to insulator transition due to finite exchange interaction strength; the magnetic solutions (independent of magnetic ordering) are large band gap insulators, while the non-magnetic solution is metallic. The Ni moment is found to be large and the coupling among intra-chain Ni moments is antiferromagnetic unlike other compounds in this family. These results, thus, reveal the importance of intra-chain antiferromagnetic interaction in addition to geometrical frustration to derive spin liquid phase.