Possible high-temperature superconductors predicted from electronic structure and data-filtering algorithms

摘要

We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the Inorganic Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic structure, crystal geometry and chemical bonding of cuprate high temperature superconductors, with the calculated over 60,000 electronic structures. Based on compelling similarities of the electronic structures in the normal state and a data-filtering technique, we propose that high temperature superconductivity is possible for electron- or hole-doping in a much larger group of materials than previously considered. The identified materials are composed of over 100 layered compounds, most which hitherto are untested with respect to their super conducting properties. Of particular interest are the following materials; Ca_2CuBr_2O_2, K _2CoF_4, and Sr_2MoO_4, which are discussed in detail.