First-principles study of finite temperature magnetic properties of binary alloys

Fist-principles calculations are quite useful tools for the materials development of functional magnetic materials. A significant limitation of these methods is that they are typically only applicable to physical properties at zero temperature. In magnetic materials, finite temperature effects induce electron-phonon and electron-magnon scatterings, which rather affect the magnetic properties. In this study, we have systematically investigated finite temperature magnetic properties of A_1-xB_x transition metal binary alloys consisting of Cr, Mn, Fe, and Co atoms by using the Korringa-Kohn-Rostoker Green’s function method. The phonon and magnon excitation are described by the coherent potential approximation. We have conducted the exhaustive calculations and succeeded in accumulating around 40 000 data. In this presentation, we will show the Slater-Pauling curve at finite temperature and discuss the effects of phonons and magnons on the electronic structure and magnetic properties.