Abstract
We have constructed a 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 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 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.
- Received 14 August 2007
DOI:https://doi.org/10.1103/PhysRevB.77.195124
©2008 American Physical Society