Recently strong magnets are widely used from electric vehicle to wall-pin magnet. However, although model theories and so-called ab initio calculations have been used to explain magnetism, it was very difficult to establish reliable guideline to design unknown magnetic materials without experimental or model parameters, because of complexity of quantum mechanical many-body problem. Prof. Kawazoe's group has conducted a large scale theoretical calculation using the supercomputer SR11000 of the Center for Computational Materials Science for second and third row atoms with electron correlation satisfying accurately virial theorem. The origin of the Hund's first and second rules is successfully confirmed to mainly be the attractive interaction between nucleus and spin aligned electrons, and contribution from exchange energy is small, even reversed assumed in the perturbation theory of Prof. Slater. These research results will be published in the September issue of The Journal of Chemical Physics, and was reported Nikkan-Kogyo Newspaper on 16th September.
Materials Design by Computer Simulation Group