Abstract
Advances in many technologies such as renewable and sustainable energy, quantum computation, data storage, and different types of sensors for applications ranging from health to agriculture, depend on our ability to design and realize materials with desired/optimal properties. In this perspective, materials discovery and design intimately depend on joint efforts between materials simulation, synthesis, and characterization. Computational tools for materials simulation have acquired an advanced level of maturity, and when coupled with data science concepts, can lead to new ways of developing materials with targeted properties. At the same time, experimental synthesis methods are becoming eco-friendly and the search for synthesis routes with reduced cost and carbon footprint will lead to compounds with an increased possibility to reach the market. From a characterization perspective, the development of advanced facilities such as the SIRIUS synchrotron light source is taking us to a position where the more subtle structural, electronic, and magnetic properties can be evaluated with precision. This project will put together researchers with a background in different areas of materials research to optimize the development and understanding of materials. Besides the development of fundamental works and techniques inside each of the fronts above, we will focus on challenges that involve the convergence between simulation, synthesis, and characterization teams. We also aim to build prototype functional devices with the designed materials, closing the cycle from the computational design towards applications. Considering the expertise of the team and the main national demands, we will focus on materials for energy, including halide perovskites and other semiconductors, and quantum materials such as topological insulators and spin-splitted compounds. As a way to stay upfront on the developments of the area, we will also have efforts focusing on developments in fundamental methodologies related to the area of condensed matter physics. (AU)
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