Search of low-dimensional magnetics on the basis of structural data: spin-1/2 antiferromagnetic zigzag chain compounds In2VO5, beta-Sr(VOAsO4)2,(NH4,K)2VOF4 and alpha-ZnV3O8

TL;DR

This paper introduces a structural data-based technique to identify low-dimensional magnetic compounds, demonstrating its effectiveness on five predicted antiferromagnetic zigzag spin-1/2 chain materials.

Contribution

The study presents a novel method for predicting low-dimensional magnetic materials from structural data, applied to five new compounds with detailed magnetic coupling analysis.

Findings

In2VO5 has frustrated zigzag spin chains with J2/J1=1.68.

Other compounds exhibit AF ordered single chains with J2/J1 near zero.

Interchain couplings were thoroughly analyzed.

Abstract

A new technique for searching low-dimensional compounds on the basis of structural data is presented. The sign and strength of all magnetic couplings at distances up to 12 A in five predicted new antiferromagnetic zigzag spin-1/2 chain compounds In2VO5, beta-Sr(VOAsO4)2, (NH4)2VOF4, K2VOF4 and alpha-ZnV3O8 were calculated. It was stated that in the compound In2VO5 zigzag spin chains are frustrated, since the ratio (J2/J1) of competing antiferromagnetic (AF) nearest- (J1) and AF next-to-nearest-neighbour (J2) couplings is equal to 1.68 that exceeds the Majumdar-Ghosh point by 1/2. In other compounds the zigzag spin chains are AF magnetically ordered single chains as value of ratios J2/J1 is close to zero. The interchain couplings were analyzed in detail.