| AVS 66th International Symposium & Exhibition | |
| 2D Materials | Tuesday Sessions |
| Session 2D+EM+MI+NS-TuA |
| Session: | Properties of 2D Materials including Electronic, Magnetic, Mechanical, Optical, and Thermal Properties II |
| Presenter: | Kien Nguyen-Cong, University of South Florida |
| Authors: | K. Nguyen-Cong, University of South Florida P. Neto, University of South Florida M. Batzill, University of South Florida I.I. Oleynik, University of South Florida |
| Correspondent: | Click to Email |
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.