ab-initio

An ab-initio framework for discovering high-temperature superconductors. The role of the dielectric function in superconductivity has been extensively discussed. It has been suggested that negative values of the dielectric function can serve as a mechanism of superconductivity, and that the critical temperature Tc can be directly expressed in terms of the dielectric function. We survey the possibility of implementing this theory using ab-initio density functional theory (DFT) and time-dependent density functional theory (TDDFT) codes. Success will allow the prediction and study of novel superconductors to be performed efficiently on computers, revolutionizing the search for room-temperature superconductivity. Bulk aluminum is studied to test and illustrate the various components of the implementation, and to compare with previous predictions. We show the first ab-initio computation of the dielectric function of bulk aluminum, which matches to very high accuracy with experiment. However, we also see that for full implementation of the proposed methodology, further work is required, which we believe is within reach. In the spirit of engineering new materials with these tools, we also explore decorated carbon nanotubes as potential realizations of Little’s model.

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