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New method provides automated calculation of surface properties in crystals
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phys.org

New method provides automated calculation of surface properties in crystals

Computer-based methods are becoming an increasingly powerful tool in the search for new materials for key technologies such as photovoltaics‚ batteries‚ and data transmission. Prof. Dr. Caterina Cocchi and Holger-Dietrich Saßnick from the University of Oldenburg in Germany have now developed a high-throughput automatized method to calculate the surface properties of crystalline materials starting directly at the level of established laws of physics (first principles).
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