School of Science, Nanjing Forestry University, Nanjing, Jiangsu 210037, People's Republic of China.
Inorg Chem. 2010 Aug 16;49(16):7545-8. doi: 10.1021/ic101022f.
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).
通过基于密度泛函计算来分析 Ni(3)TeO(6) 在 52 K 以下的共线反铁磁磁结构的起源，并通过计算自旋轨道耦合和磁偶极子-偶极子相互作用能来解释该磁结构中发现的平行 c 自旋取向的原因。计算出的交换正确地预测了 52 K 以下观察到的磁结构，并且实际上几乎没有自旋受挫。自旋轨道耦合和磁偶极子-偶极子相互作用分别预测了垂直 c 自旋和平行 c 自旋取向。然而，磁偶极子-偶极子相互作用比自旋轨道耦合相互作用强，因此是导致 Ni(3)TeO(6) 观察到的自旋取向的原因。
