How Do We Use Computational Methods to Design New Materials?

Speaker(s): Nicola Spaldin

Modern computational methods are proving to be invaluable in the first-principles design of new materials with specific targeted functionalities. After discussing the capabilities and limitations of available computational tools, I will illustrate their utility with a case study on materials that are simultaneously ferromagnetic and ferroelectric. Such “multiferroics” are of current interest because coupling between the order parameters leads both to novel fundamentalphysics and potentially transformative device paradigms.