Abstract
The electronic properties of paramagnetic are investigated by the computational scheme . This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic and insulating we find a Mott-Hubbard transition at a Coulomb interaction . The calculated spectrum is in very good agreement with experiment. Furthermore, the orbital occupation and the spin state determined by us agree with recent polarization dependent x-ray-absorption experiments.
- Received 1 December 2000
DOI:https://doi.org/10.1103/PhysRevLett.86.5345
©2001 American Physical Society