Abstract
Density functional theory is used to understand the electronic properties of and . Comparing the charge density of and the Na doped phases indicates that doping does not simply add electrons to the states. In fact, the electron added in the state is dressed by hole density in the state and electron density in the oxygen states via rehybridization. In order to fully understand this phenomenon, a simple extension of the Hubbard Hamiltonian is proposed and solved using the dynamical mean-field theory. This model confirms that the rehybridization is driven by a competition between the on-site Coulomb interaction and the hybridization, and results in an effective screening of the low-energy excitations. Finally, we show that hydration causes the electronic structure to become more two dimensional.
- Received 26 November 2003
DOI:https://doi.org/10.1103/PhysRevLett.92.196405
©2004 American Physical Society