Hamiltonian of the Magnetic Molecule Spin System from First-Principles Density-Functional Calculations

根据密度泛函理论的矢量自旋密度公式，用第一性原理计算确定了分子磁体自旋系统的海森堡型哈密顿量。哈密顿量可以包括更高阶的自旋相互作用、磁各向异性以及与振动自由度的耦合。我们执行直接对角化来确定磁化强度、磁化率和比热等磁性观测数据的温度依赖性。电子结构、几何结构和磁结构将被确定。

We determine a Heisenberg-type Hamiltonian for spin-systems of molecular magnets by first-principles calculations on the basis of the vector-spin density formulation of the density functional theory. The Hamiltonian may include higher order spin interactions, magnetic anisotropies, and the coupling to the vibrational degrees of freedom. We perform a direct diagonalization to determine the temperature dependence of magnetic observables like magnetisation, susceptibility, and specific heat. The electronic structure, the geometric structure, and the magnetic structure will be determined.