Ab-initio investigation of electronic and phononic properties of superconducting TMDs

Abstract

The race to improve and discover new superconducting materials - whether to map the magnetic field generated by brain activity or to start a new era of quantum computing, in high technological applications - has been one of the greatest scientific challenges of our decade. Recently, with the advent of faster and more efficient computers, and development of theories capable to describe with incredible accuracy the phenomenon of superconductivity, it has became possible to tackle this problem by using first-principles electronic structure methods. From this perspective, the present master project aims to investigate the electronic structure and vibrational properties of non-conventional superconducting materials by using first principles calculations based on the Density Functional Theory (DFT). We will investigate the quasi-two-dimensional intercalated transition metal dichalcogenides (TMDs) with composition ZrTe2 and NiTe2 with different foreign species into the van der Waals gap, from which non-conventional superconducting properties may emerge. Within this context, we intend to study the mechanism behind the superconductivity of these systems and propose ways of improving and manipulating their electronic and superconducting properties.