New Method to Calculate the Sign and Relative Strength of Magnetic Interactions in Low-Dimensional Systems on the Basis of Structural Data

TL;DR

This paper introduces a new structural data-based method to determine the sign and strength of magnetic interactions in low-dimensional systems, aiding in the prediction of magnetic behavior and discovery of new low-dimensional magnets.

Contribution

The paper presents a novel method for calculating magnetic interaction parameters from structural data, applicable inside and between low-dimensional magnetic fragments.

Findings

Method successfully estimates magnetic interactions in known low-dimensional magnets.

It predicts the possibility of magnetic phase transitions and anomalies.

Illustrated with examples of various low-dimensional magnetic compounds.

Abstract

The connection of strength of magnetic interactions and type ordering the magnetic moments with crystal chemical characteristics in low-dimensional magnets is investigated. The new method to calculate the sign and relative strength of magnetic interactions in low-dimensional systems on the basis of the structural data is proposed. This method allows to estimate magnetic interactions not only inside low-dimensional fragments but also between them, and also to predict the possibility of the occurrence of magnetic phase transitions and anomalies of the magnetic interactions. Moreover, it can be used for search of low-dimensional magnets among the compounds whose crystal structures are known. The possibilities of the method are illustrated in an example of research of magnetic interactions in familiar low-dimensional magnets SrCu2(BO3)2, CaCuGe2O6, CaV4O9, Cu2Te2O5Cl2, Cu2Te2O5Br2, BaCu2Si2O7, BaCu2Ge2O7, BaCuSi2O6, LiCu2O2, and NaCu2O2.