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

从第一原理密度泛函计算磁分子自旋系统的哈密顿量

• 批准号: 5368626
• 负责人: Professor Dr. Stefan Blügel
• 金额: --
• 依托单位: Arbeitsgruppe Theorie der Kondensierten Materie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2002
• 资助国家: 德国
• 起止时间: 2001-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5368626?language=en
• 关键词: Hamiltonian; Magnetic; Molecule; Spin; System

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.

基于密度泛函理论的矢量自旋密度公式，通过第一性原理计算，确定了分子磁体自旋系统的海森堡型哈密顿量。哈密顿量可以包括高阶自旋相互作用、磁各向异性以及与振动自由度的耦合。我们执行一个直接对角化，以确定磁观测值的温度依赖性，如磁化强度，磁化率和比热。电子结构、几何结构和磁结构将被确定。