2003/12/19 by Chris A. Marianetti, C. A. Marianetti, Gabriel Kotliar +3 · 75 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Condensed matter physics #Coulomb #Density functional theory #Electron #Electronic structure #Hamiltonian (control theory) #Hubbard model #Magnetic and transport properties of perovskites and related materials #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Strongly correlated material #Superconductivity #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevlett.92.196405
published in Physical Review Letters 92(19), 196405 (American Physical Society) · 12 pages, 4 figures
arxiv created 2003/12/19 · openalex publication_date 2004/05/14 · arxiv updated 2009/12/01 · openalex created_date 2017/03/16 · openalex updated_date 2026/08/05
Density functional theory is used to understand the electronic properties of Na1/3CoO2 and Na1/3CoO2(H2O)4/3. Comparing the charge density of CoO2 and the Na doped phases indicates that doping does not simply add electrons to the t2g states. In fact, the electron added in the t2g state is dressed by hole density in the eg 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.