2003/04/30 by Ryotaro Arita, Takashi Miyake, Takao Kotani +5
Materials Science · Physics and Astronomy · #Magnetic and transport properties of perovskites and related materials #Physics of Superconductivity and Magnetism #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.69.195106
4 pages, 4 figures
arxiv created 2003/06/11 · openalex publication_date 2004/05/20 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
First-principles band calculations are performed for an open-structured zeolite with guest atoms (potassium) introduced in the cages. A surprisingly simple band structure emerges which indicates that this system may be regarded as a ``supercrystal,'' where each cluster of guest atoms with diameter \ensuremath∼10\mathrm\AA acts as a ``superatom'' with well-defined s- and p-like orbitals, which in turn form tight-binding bands around the Fermi energy. The calculated Coulomb energy for these states turns out to be in the strongly correlated regime. We show, with the dynamical mean-field theory, that the system resides in the Mott-insulator regime in accord with experimental results. We envisage that this class of systems can provide a new avenue for materials design.