Our main objective is to theoretically produce new functionality materials by means of computational materials design (CMD). In particular, the development of new high-performance permanent magnets is one of our main targets. CMD aims at to design materials and/or structures on the basis of quantum mechanics. This corresponds to the inverse problem of quantum simulation. In general, solving such a problem is very difficult, but in the case of CMD we can solve this by making use of the knowledge, which is obtained through quantum simulations, about underlying mechanisms that realize a specific feature of materials. In this regards, the developments of new methods of quantum simulation are also our very important subjects. Among them are developments of methods of accurate first-principles electronic structure calculations in general, first-principles non-equilibrium Green’s function method, screened KKR-method that realizes exact order-N calculation for huge systems, and the methods beyond LDA.
ZnS doped with Cr and Fe is predicted to be a half-metallic antiferromagnet (compensated ferri-magnet) (HM-AF). Also we have predicted that many other intermetallic compounds such as CrFeS2 might be HM-AF.
The magnetic anisotropy energy (MAE) of a new type of magnet Sm2Fe17Nx. The experimental observation that MAE changes its sign from in-plane to uniaxial anisotropy, which is necessary for permanent magnets, is correctly reproduced by our first-principles calculation.
First-principles electronic structure calculation
Computational materials design (CMD)
KKR Green's function method and its applications
Magnetism and development of new permanent magnets
Near-field correction in the first-principles calculations by the exact two-center expansion for the inverse of the distance: M. Ogura, C. Zecha, M. Offenberger, H. Ebert and H. Akai, J. Phys.: Condens. Matter27 (2015) 485201-1-8.