Prediction and characterization of the structures and properties of new technologically important materials using advanced condensed-matter theoretical methods

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The goal of this research program is to computationally explore for novel structures and superconducting states of crystalline solids, and to develop new theoretical methods for synchrotron-based material science studies. Superconductors are a type of material, that when cooled sufficiently, can conduct electricity without resistance. These materials can have a profound impact on modern industry. We will use state-of-the-art computational techniques to search for new structures of solid materials, that are both stable and superconducting under high pressure, and explore for ways to recover these new phases under normal conditions. To this end, we will develop a new theoretical method for structural prediction, to accurately determine new and practically achievable geometries of materials formed under pressure, from only its chemical composition. We will also implement new theoretical methods for an accurate simulation of X-ray absorption spectroscopy (XAS), one of the most important techniques used at Canada's national synchrotron facility, the Canadian Light Source (CLS) - approximately 60% of the beamlines at the CLS employ XAS. This technique probes the local atomic structure of materials, i.e., enables the identification of atoms and their locations, which is essential in many scientific fields including biology, chemistry, geophysics, metallurgy, and materials science.