Density functional theory and descriptor-based strategies for tailoring the properties of nanomaterials

Abstract

In materials science, there is a constant quest to discover new materials. The discovery of novel advanced materials feeds technological innovation. For example, one might hope to nd a new material that is harder than diamond, or which shows more electroconductivity than copper or silver. Until now, to develop or identify a material with desired properties, this has occurred either by accidental discoveries or by a process of trial and error. Both these methods are not e cient or scienti cally satisfactory. Therefore it is desirable to replace this by a program of rational materials design. Experiments play an important role in designing new materials. However, experiments are often time-consuming, expensive, and require a signi cant amount of manpower. These factors involve a lot of uncertainty and limitations in the discovery of materials. Computer simulations are another way to design materials. Since the experimental techniques have some incompleteness or limitations, in order to understand the properties of the materials more fundamentally or in a detailed manner, modern materials research often requires close integration between computation and experiments.