Molecular Crystals and Liquid Crystals, Vol.379, 519-524, 2002
Estimation of transfer matrix of AgO system
The transfer matrices of AgO2 plane and Ag2O6 chain are estimated by using the restricted open-shell B3LYP method. For AgO2 plane, the charge transfer energy Delta between two sites is compared with that of CuO2, plane. For Ag2O6 chain, the band structures are estimated by changing value of Delta, and the conductivity of this chain is discussed in relation to the superconductivity from the analysis of band structures.