화학공학소재연구정보센터
Inorganic Chemistry, Vol.47, No.19, 8487-8497, 2008
Status of trivalent copper and charge-transfer excitons in high-T-C cuprates
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-T-C superconducting cuprates and related compounds. This work provides rational insight and explanations for issues such as (i) the actual oxidation number Cull for formally trivalent copper in oxides such as La(2)Lu(1/2)Ci(1/2)O(4), (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".