Non-collinear orbital magnetism in molecules, nano-structures and solids

分子、纳米结构和固体中的非共线轨道磁性

• 批准号: 5412902
• 负责人: Professor Dr. Helmut Eschrig (†)
• 金额: --
• 依托单位: Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden (IFW) e.V.
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5412902?language=en
• 关键词: Non; collinear; orbital; magnetism; molecules

The proposal aims at an inclusion of orbital contributions to exchange and correlation in both relativistic and non-relativistic density functional theory. Four-current density functional theory is taken as the logical basis. Orbital polarization correction terms to relativistic implementations and relativistic local density approximation plus on-site Coulomb U will be investigated and checked against many-body perturbation theory for small systems. First applications will be solids and molecules for cross-checks by applying the same functionals to both cases. Orbital polarization in transition metal monoxides, metamagnets and f-electron systems as well as the magnetic shielding tensor of small molecules and silanes will be studied.

该提议旨在将轨道对交换和关联的贡献纳入相对论和非相对论密度泛函理论。以四电流密度泛函理论为逻辑基础。轨道极化修正项，相对论实现和相对论局域密度近似加上现场库仑U将被研究，并与小系统的多体微扰理论相对照。首先，通过将相同的泛函应用于两种情况，将固体和分子应用于交叉检查。将研究过渡金属氧化物、变磁体和f电子系统的轨道极化，以及小分子和硅烷的磁屏蔽张量。