Molecular Magnets with Density Functional Theory plus U Approach; Molecular Magnets with Density Functional Theory plus U Approach | |
Yachao Zhang ; Hong Jiang | |
2013 | |
关键词 | Molecular magnets spin-crossover exchange coupling DFT+U Molecular magnets spin-crossover exchange coupling DFT+U |
英文摘要 | First-principles simulations of the properties of molecular magnetic materials, such as low spin (LS)-high spin (HS) transition (or spin-crossover, SCO) and exchange interactions, require accurate description of the Coulomb correlations of the localized d/f-electrons on the magnetic centers. However...; First-principles simulations of the properties of molecular magnetic materials, such as low spin (LS)-high spin (HS) transition (or spin-crossover, SCO) and exchange interactions, require accurate description of the Coulomb correlations of the localized d/f-electrons on the magnetic centers. However...; 中国科学院计算机网络信息中心超级计算中心; 2 |
语种 | 英语 |
内容类型 | 其他 |
源URL | [http://ir.pku.edu.cn/handle/20.500.11897/451123] ![]() |
专题 | 化学与分子工程学院 |
推荐引用方式 GB/T 7714 | Yachao Zhang,Hong Jiang. Molecular Magnets with Density Functional Theory plus U Approach, Molecular Magnets with Density Functional Theory plus U Approach. 2013-01-01. |
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