Accelerated design of functional materials based on predictive physical modelling

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Today finite element simulations are routinely used in engineering for analysis of various design alternatives. Computer modelling in exploration of novel materials becomes a new, promising direction. The success of a computer-aided material design approach relies on the ability of the theory to relate the atomic structure of novel compounds to their properties from first principles, i.e., ideally without any prior empirical knowledge. The proposed research program aims at advancement of quantum-mechanical approaches to the simulation and invention of novel functional materials. The mainstream of our work is focused on developments that extend first principle calculations of material properties beyond traditional boundaries, and application of those modelling techniques to address outstanding problems in modern optoelectronic and quantum materials. In the upcoming funding period, we plan to focus on the development of quantum materials with novel properties important for many future technologies (fast transistors, electronic lenses, and alternative ways for data storage). New functionalities of these materials originate from their peculiar electronic structure characterized by the presence of topologically non-trivial electronic states. There are thousands of research groups worldwide that work on the theory and experimental studies of these new, exotic phases of matter. They all are in a need for modelling tools that can predict the behaviour of real compounds or hypothetical candidates. Our contribution will assist in characterization of topological materials and involves calculations of topological invariants of Weyl semimetals from first principles. A predictive quantitative theory will be achieved by combining density functional theory electronic structure calculations with the Berry phase analysis. It is a direct evaluation of topological invariances from first-principle calculations that sets our development apart from few competing projects, where the characterization of topology of the electronic structure involves intermediate steps (construction of Wannier functions). The proposed analysis of Weyl node topology is crucial for predicting the occurrence of Fermi arcs (new topological states in the surface band structure) and magneto-transport effects due to a chiral anomaly. With our new modelling tool, we would like to further explore control and tuning of topological material properties using extrinsic or intrinsic factors (e.g., chemical alloying, strain, multilayer nanostructures, etc.). The success of the proposed study can ultimately shift the paradigm towards theory-guided selection of functional materials with desired properties prior to undertaking their fabrication and characterisation.