Status of trivalent copper and charge-transfer excitons in high-Tc cuprates

Michel Pouchard (1) , Jean-Pierre Doumerc (1) , Antoine Villesuzanne (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

A chemical bonding approach based on tight-binding cluster and band calculations, taking into account on-site Coulomb repulsion (Hubbard U parameter) to differentiate doubly and singly occupied states, was applied to high-TC superconducting cuprates and related compounds. This work provides rational insight and explanations for issues such as (i) the actual oxidation number CuI+ for formally trivalent copper in oxides such as La2Li1/2Cu1/2O4, (ii) the dominant oxygen character of the doping holes in (CuO2)n− planes, (iii) the Mott−Hubbard character of the insulator-to-metal transition triggered by hole doping, leading to an oxygen-to-copper charge transfer of avalanche type, (iv) the occurrence of an excitonic phase with anisotropic Frenkel-type excitons, (v) the role of Coulomb interactions between excitons and between doping holes and their exciton surroundings, and (vi) the on-time pairing of doping holes by means of an “excitonic glue”.

Mots clés: Cuprates; High-Tc; Copper; Charge transfer

Domaines: Matériaux

Michel Pouchard, Jean-Pierre Doumerc, Antoine Villesuzanne. Status of trivalent copper and charge-transfer excitons in high-Tc cuprates. Inorganic Chemistry, 2008, 47 (19), pp.8487-8497. ⟨10.1021/ic801031y⟩. ⟨hal-00327224⟩