arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 0806.0432cond-mat.str-el
收藏

计算单分子磁体磁各向异性的理论方法

A Theoretical Approach for Computing Magnetic Anisotropy in Single Molecule Magnets

Rajamani Raghunathan, S. Ramasesha, Diptiman Sen

摘要:

我们提出了一种理论方法来计算分子磁各向异性参数,$D_M$和$E_M$的单分子磁铁在任何本征态的交换哈密顿量,处理的各向异性哈密顿量作为一个微扰。在不考虑原子间偶极相互作用的情况下,我们从已知的过渡金属中心单离子各向异性出发,计算了给定自旋态下的分子磁各向异性。该方法适用于$Mn_{12}Ac$和$Fe_8$在其基态和前几个激发本征态,作为一个例子。我们还研究了局域各向异性的取向对交换哈密顿量的各种本征态的分子各向异性的影响。我们发现,在$Mn_{12}Ac$的情况下,分子的各向异性强烈地依赖于局域各向异性的取向和自旋的状态。$Mn_{12}Ac$的$D_M$值几乎与核心$Mn(IV)$离子的局部各向异性的取向无关。在$Fe_8$的情况下,分子各向异性对所讨论的状态的自旋的依赖性较弱。

英文摘要:

We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation. Neglecting inter-site dipolar interactions, we calculate molecular magnetic anisotropy in a given total spin state from the known single-ion anisotropies of the transition metal centers. The method is applied to $Mn_{12}Ac$ and $Fe_8$ in their ground and first few excited eigenstates, as an illustration. We have also studied the effect of orientation of local anisotropies on the molecular anisotropy in various eigenstates of the exchange Hamiltonian. We find that, in case of $Mn_{12}Ac$, the molecular anisotropy depends strongly on the orientation of the local anisotropies and the spin of the state. The $D_M$ value of $Mn_{12}Ac$ is almost independent of the orientation of the local anisotropy of the core $Mn(IV)$ ions. In the case of $Fe_8$, the dependence of molecular anisotropy on the spin of the state in question is weaker.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑