Charge self-consistent DFT + DMFT study on magnetism of transition metals*

Density functional theory (DFT) is a static approximation, so it describes system with static magnetic moment quite well. However, if spin fluctuation is much larger than static moment, DFT is not appropriate tool for investigate such material. For example, the high-temperature paramagnetic state of a magnetic material can not be adequately described by DFT alone. Dynamical Mean Field Theory (DMFT), which accounts the local dynamic correlation effects exactly, can be used to account such fluctuation effects. We studied the magnetic properties of period 4 transition metals using our charge self-consistent density function theory + dynamical mean field theory (DFT + DMFT) program. Our calculation shows temperature dependence of magnetism, which is not observed in ordinary DFT calculation. Moreover, paramagnetic phase was investigated by calculating total spin angular momentum and magnetic susceptibility for several temperatures.