Computational Materials Design of Permanent Magnets

The attempts to develop new permanent magnets are highly interdisciplinary, the activitiesranging from basic physics to actual implementations including metallurgy, synthesis,processing, and so on.
In these efforts the role of electron theory of solid admittedly has notbeen in particular important so far.
However, since the magnetism itself is a direct reflection ofthe quantum effects in electrons, we must say that the role of electron theory should be veryimportant in developing permanent magnets.
In this talk, the possibility of designing newpermanent magnets on the basis of electron theory of solid will be discussed.
As an exampleof such efforts, the magnetic properties, in particular the magnetic anisotropy, of Sm2Fe17Nx,which is a candidate of high-performance permanent magnets, are discussed on the basis ofquantum simulation.