Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc Fe, fcc Ni, and antiferromagnetic NiO

We have constructed a LDA+DMFT method in the framework of the iterative perturbation theory with local density approximation (full-LDA) Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc Fe and fcc Ni as a test of transition metal, and to antiferromagnetic NiO as an example of transition metal oxide. In Fe and Ni, the width of occupied $3d$ bands is narrower than those in LDA and Ni 6 eV satellite appears. In NiO, the resultant electronic structure is of charge-transfer insulator type and the band gap is 4.3 eV. These results are in good agreement with the experimental x-ray photoemission spectroscopy. The configuration mixing and dynamical correlation effects play a crucial role in these results.