Investigation of Hyperfine Interaction in Carbon-based 2-dimensional Materials

Quantum materials such as carbon-based nano structures are promising candidates to explore magnetism as well as exotic topological phases of matter. Electronic spin in these materials plays a very interesting role with respect to building spin-based technologies such as spintronics and quantum computation. The main goal of this project is to develop theoretical and computational tools to gain understanding of the physics of hyperfine interaction (HFI) in carbon-based 2-dimensional (2D) materials. HFI is the physics of electron-nuclear interaction and is essential for understanding spin relaxation and decoherence mechanisms in solids. Furthermore, a comprehension of HFI can provide insight into the electronic structure of the materials.

Our focus will be on learning state-of-the-art quantum chemistry tools to decipher HFI in carbon based 2D materials. We will also gain experience about the relation between spin densities and HFI, along with developing parameterization techniques for characterization of hyperfine interactions in these materials. Analytical studies related to electronic spin decoherence and HFI will also be explored in the project.