DFT techniques for resolution of significant practical materials problems

Abstract

Significant examples are presented on the capacity to predict properties of practical materials and to understand fundamental properties by informed use of Density Functional Theory (DFT) computational techniques. An example in the field of battery materials, involves understanding surface phenomena via a combination of multiple experimental techniques and DFT calculations of electronic band structures (EBS). This approach delivered significantly improved cycle life of battery cathode materials. Another example is from the field of superconductivity. In this case, analysis of results from advanced experimental techniques, interpreted with the assistance of DFT calculations, reveals that crystal symmetries of superconductors are different to the general space group symmetry routinely used. The insight on fundamental properties gained from precise DFT calculations is unparalleled and accelerates research progress. The importance of calibration that enables accurate and realistic DFT approaches to modelling, combined with regular experimental validation, cannot be overstated.