Tuning functional and catalytic properties of materials with defects, substitutional alloying and pressure: First-principles studies

Abstract

Materials have been an integral part of human society since the time immemorial. The various ages of humankind are usually referred to by the materials that were in vogue such as the Stone Age, the Iron Age, and the current Silicon age, etc. The development of many technologies such as biotechnology, nanotechnology, advanced electronics etc.; that make our living comfortable has been intricately associated with the availability of suitable materials. But the challenges of the current world are constantly fuelling the discovery and development of new kinds of materials with desired properties and at the right cost to meet the challenges of the current day world. Advancement in the understanding of a material type is often the forerunner to the stepwise progression of technology.