Abstract:
Technological growth has often been fueled by the discovery of materials exhibiting exotic
properties and improved efficiency. With advances in computational resources and scientific
theories, materials can be designed and their response to external stimulii can be
determined through computer simulations. To this end, first-principles Density Functional
Theory-based simulations have become powerful tools that enable accurate estimation of
properties of materials. They permit prediction of the stability of new materials and their
properties under the influence of external fields, and at the same time, provide access
to atomistic information that is not readily accessible to experiments. In addition, these
simulations can be used to evaluate a material’s applicability and use in devices.
