Layered and 2D materials: electronic properties and structural instabilities from first principles

Abstract

I will present recent work on the understanding of the electronic properties of layered materials and their 2D relatives by means of first principles electronic structure calculations. In particular, I will focus on the correlation between the crystal structure and the electronic properties, with special emphasis on the structural instabilities with an electronic origin. This will be done in connection to recent experimental studies that have been able to demonstrate the presence of charge density waves (CDW) in several 2D materials like NbSe2 and TiSe2. I will also discuss the correlation between the electronic structure and the experimental STM images and STS spectra on some of these systems, which provide crucial insight for the understanding of their CDW and superconducting instabilities.