The objective of this project is to discover the impact of symmetry on the properties of nanomaterials, and subsequently use this knowledge to design novel nanomaterials with extraordinary properties (e.g. ferroelectricity, ferromagnetism and superconductivity) that are tailored to technological applications. Of particular interest in this project is the unearthing of nanomaterials that are multiferroic (i.e. both ferroelectric and ferromagnetic).
Motivation and Introduction
A number of nanomaterials display extraordinary properties compared to their bulk counterparts, which renders them interesting from both a scientific and technological perspective. Applications of nanomaterials include energy harvesting, conversion and storage, efficient power transmission, and development of high specific strength structural components. Unfortunately, the discovery of such nanomaterials is severely hindered by the fact that current experimental and computational approaches typically rely on empirical insight, since they are unable to systematically traverse the enormous configurational space (i.e. different possible geometries) of nanomaterials.
Most esoteric properties of nanomaterials are a consequence of their inherent symmetry, either intact or broken. In this project, we will therefore choose symmetry as the principal parameter for traversing the configurational space of nanomaterials. In particular, we will develop a symmetry-adapted mathematical and computational framework for the design of novel nanomaterials with tailored properties. We will utilize quantum-mechanical calculations based on Density Functional Theory (DFT) along with inverse problem theory to discover multiferroic nanomaterials, which represents an open problem. This project will represent a first step towards designing materials with specific targeted properties.
It is desirable that the student participating in this project possess basic programming skills.