Density functional studies of single molecule magnets |
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| Affiliation: | 1. Departamento de Física de la Materia Condensada and IFIMAC, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain;2. Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, 28049 Madrid, Spain;1. Department of Astronomy, School of Physics and Astronomy, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China;2. Shanghai Key Laboratory for Particle Physics and Cosmology, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China;3. Zhiyuan College, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China;4. Center of Hydrogen Science, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 China;5. Institute of Engineering Thermophysics, School of Mechanical Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China |
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| Abstract: | A method for the calculation of the second-order anisotropy parameters of single molecular magnets from the single particle orbitals is reviewed. We combine this method with density functional calculations to predict the magnetic anisotropy parameters of several single molecule magnets: Mn12-acetate, Mn10, Co4, Fe4, Cr1 and V15. Comparison with available experimental data shows that it is possible to predict these values quite accurately from density functional wavefunctions. |
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