The history of material research and condensed matter physics has often proceeded via accidental discovery of compositions and structures with interesting physical properties – superconductors, Photo catalytic compounds, magneto-resistors to name a few. Yet, for many applications we know well what type of physical properties we want, except that we do not know a material that has those target properties. The question posed in this talk is: does it make sense to first declare the property you really want, then find the structure and material that has this property. The obvious obstacle is that there are innumerably many possible atomic structures that could, in principle, be made even from a few elements and we do not know which structure would have the desired target property. It turns out that modern atomic-resolution quantum mechanics (i.e., electronic structure theory) can be combined with biologically- inspired (evolutionary) “ Genetic Algorithms” to scan a truly astronomic number of atomic configurations in genomic-like search of the one(s) that have desired, target materials properties.Once the number of configurations with target property is narrowed down to a few, laboratory synthesis becomes viable. Once narrowed down, conventional growth, optimization etc takes place. Some examples of crystalline materials will be given where unexpected discoveries were possible.

New functional materials as a design problem

253rd National Meeting (2017)

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