Abstract
The charge distribution and electronic properties of several materials that become superconductors at a low temperature are examined by using Density Functional Theory cluster calculations. For cuprates, charge transfer occurs between copper atoms only for the cluster with the oxygen vacancy. For pnictides, charge transfer with positive and negative atoms in the FeAs layer is observed in fluorine-doped clusters but not in undoped clusters. For metallic superconductors, alternating positive and negative layers are found in the clusters. These calculated charge distributions are analyzed as a result of electron transfer occurring in the superconducting state involving unsynchronized resonances, as predicted by the RVB theory of Pauling. From this analysis, combinations of chemical elements and their relationship with the superconducting transition temperature are discussed.
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