Theoretical Analysis of the Spin Exchange and Magnetic Dipole−Dipole Interactions Leading to the Magnetic Structure of Ni3TeO6

Abstract

The origin of the collinear antiferromagnetic magnetic structure of Ni(3)TeO(6) below 52 K was analyzed by calculating its spin exchanges on the basis of density functional calculations, and the cause for the parallelc-spin orientation found for this magnetic structure by calculating the spin-orbit coupling and magnetic dipole-dipole interaction energies. The calculated exchanges correctly predict the observed magnetic structure below 52 K, and lead practically to no spin frustration. The perpendicularc- and parallelc-spin orientations are predicted by the spin-orbit coupling and the magnetic dipole-dipole interactions, respectively. However, the magnetic dipole-dipole interactions are stronger than the spin-orbit coupling interactions, and hence are responsible for the spin orientation observed for Ni(3)TeO(6).