Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers

TL;DR

This study uses density-functional calculations to analyze VOSeO3, revealing it as an alternating spin-1/2 chain with moderate interchain interactions, which could be promising for high magnetic field research due to its small spin gap.

Contribution

The paper provides a detailed ab initio electronic structure analysis of VOSeO3, challenging previous quasi-2D assumptions and proposing it as an alternating spin chain with potential for magnetic studies.

Findings

VOSeO3 is better described as an alternating spin-1/2 chain.

The system exhibits moderate interchain interactions.

It has a small spin gap suitable for high magnetic field experiments.

Abstract

Motivated by an early experimental study of VOSeO3, which suggested that it is a quasi-2D system of weakly coupled spin dimers with a small spin gap, we have investigated the electronic structure of this material via density-functional calculations. These ab initio results indicate that the system is better thought of as an alternating spin-1/2 chain with moderate interchain interactions, an analog of (VO)2P2O7. The potential interest of this system for studies in high magnetic field given the presumably small value of the spin gap is emphasized.