First principles studies of materials for energy applications

Abstract

The work done in this thesis has been performed in the spirit of ‘rational design of materials’. Most of the materials we use today for various applications have been developed through a process of trial and error or accidental discovery. e goal now is to replace this by a process of targeted search, where we are able to predict beforehand which combination of elements from the periodic table, taken in which proportion, will result in a desired property that is suitable for a speci c application. e rst step of the rational design of materials is to de ne the problem clearly. A er the problem is de ned, conceptual design of materials and prediction of their properties using di erent theoretical tools are performed. ese properties are then matched with the experimental results. If there is a lack of agreement between the experimental results and theoretical predictions, a thorough analysis is performed to nd out the reasons for the mismatch, and a redesigning of materials is performed. We note that, typically, experiments are more costly and time consuming, when compared to theoretical calculations. So a proper theoretical understanding and a program of rational design can help experimentalists to save time by targeting speci ed regions of chemical space.