Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations

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Molecular based materials have been attracting scientific and industrial interests owing to its characteristics related to conductivity and magnetism. In order to investigate the electronic state of them, hybrid DFT and post HF calculations were carried out. After the first principle calculations of them, the chemical physics properties, such as magnetic phase transition temperatures and conductivities, are obtained by using additional computational simulations based on the first principle calculation results. These simulation results are in good agreement with the experimental results. Therefore, it could be concluded that our computational calculation would be one of the most powerful tool for estimating the properties of molecular based materials.