Discovery and characterization of hydrogen-based high-temperature superconductors
After the discovery of superconductivity at above 200 K in the hydrogen sulfide system, two clear conclusions can be drawn: i) there is lots of room for discovering new hydrogen-based high-temperature superconducting compounds, and ii) first-principles calculations can guide the discovery of these materials. In fact, the possibility of high-temperature superconductivity in the hydrogen sulfide system had been predicted before the experiment.

However, in order to be accurate and reliable for this type of compounds, first-principles calculations need to go far beyond the state-of-the-art to correctly incorporate the large quantum effects intrinsic to hydrogen atoms. Huge errors on the superconducting properties of materials are often obtained with state-of-the-art methods, misguiding experimental effort.

In this project we will develop a new method that will make first-principles calculations correctly incorporate such quantum effects and, thus, reach an unprecedented precision and accuracy.

With the use of the novel first-principles method we will characterize correctly the physical and chemical properties of hydrogen-based superconductors, aiming at understanding clearly why and when these materials become high-temperature superconductors. We will also investigate the possibility of high-temperature superconductivity at ambient pressure in this type of compounds. In the end of the project, we will focus our theoretical effort to the discovery of new high-temperature superconductors, focusing on hydrides, hydrogen-storage materials, and organic compounds.