Electronic properties and charge density wave transition in single-layer VSe₂

Single-layer VSe₂ has been recently attracted attention due to experimental observations of ferromagnetism and charge density wave (CDW) transition. There are controversies from both theory and experiment concerning ferromagnetism in both bulk and single layer VSe₂. In addition, CDW transition in VSe₂ is not well understood. In this work, structural, electronic, magnetic and CDW properties of this system are investigated using first-principle calculations. The calculated electronic structure is compared with recent APPRES measurements and conclusions concerning its magnetic state are made. The calculated phonon spectra are used in investigation of CDW transition mechanism. Crystal structure of the CDW state is determined using the evolutionary crystal structure prediction combined with lattice dynamics.