Theoretical analysis of the spin exchange and magnetic dipole-dipole interactions leading to the magnetic structure of Ni3TeO6

Fang Wu; Erjun Kan; Chuan Tian; Myung-Hwan Whangbo

doi:10.1021/ic101022f

Theoretical analysis of the spin exchange and magnetic dipole-dipole interactions leading to the magnetic structure of Ni3TeO6

Inorg Chem. 2010 Aug 16;49(16):7545-8. doi: 10.1021/ic101022f.

Authors

Fang Wu¹, Erjun Kan, Chuan Tian, Myung-Hwan Whangbo

Affiliation

¹ School of Science, Nanjing Forestry University, Nanjing, Jiangsu 210037, People's Republic of China.

PMID: 20690764
DOI: 10.1021/ic101022f

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).