ABSTRACT
In the last few chapters, we discussed some important methods to obtain the electronic structure of materials using the DFT. These methods are firstprinciples, that is, they do not use any adjustable parameters. The only inputs to these calculations are electronic mass, electronic charge, atomic numbers, and masses of the atoms constituting the material. These calculations can predict fairly accurately the structure, lattice constants, charge densities, and various electronic, magnetic, optical, transport properties, etc. The question then arises is, can we use the first-principles methods to design new materials with specific properties? With the advances made during the last two decades in developing fast algorithms and computer capabilities, the answer to this question is “yes.” Designing new materials and predicting their properties from first-principles is one of the fastest growing and most exciting areas of theoretical research. Search for new materials using computers is fast compared to the experimental search and has great cost advantage too. This is because the experimental search would take time for preparation of materials in the laboratory and then check whether such materials have desired properties. This exercise would be very expensive and time consuming. Therefore, a better approach would be to theoretically design new materials having desired properties and finally check them experimentally.
