Limits and Performance of the calculation of magnetic anisotropy energy from first-principles DFT calculations

第一性原理 DFT 计算磁各向异性能量的限制和性能

• 批准号: 25248480
• 负责人: Professor Dr. Jens Kortus
• 金额: --
• 依托单位: Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/25248480?language=en
• 关键词: Limits; Performance; calculation; magnetic; anisotropy

During the last few years we have shown that our first-principles density functional theory (DFT) approach is able to predict the magnetic anisotropy parameters accurately for many single molecule magnets with different transition metal ions (Mn12-ac, Mn10-cluster, Fe4-star, Mn9-cluster). However there are still cases (several monomers, Fe8) where the magnetic anisotropy is underestimated by about a factor of two from DFT. We plan to investigate the limitations and performance of our computational approach by systematic studies of a broad class of monomers, dimers and larger transition metal complexes.

在过去的几年里，我们已经证明了我们的第一性原理密度泛函理论（DFT）方法能够准确地预测具有不同过渡金属离子（Mn12-ac, Mn10-cluster, Fe4-star, Mn9-cluster）的许多单分子磁体的磁各向异性参数。然而，仍然有一些情况（一些单体，Fe8），其中磁各向异性被低估了大约两倍的DFT因子。我们计划通过对广泛的单体、二聚体和较大的过渡金属配合物的系统研究来研究我们的计算方法的局限性和性能。