Claire Weigel

Major: Physics & Mathematics
Mentors: Yubi Chen, Professor Bolin Liao

First-Principles Exploration Of Superconducting NbSe2 Charge Density Wave Order For Sustainable Energy And Quantum Technologies

The transition-metal dichalcogenide 2H-Niobium Diselenide (2H-NbSe2) is an interesting, quantum material, which exhibits both a Charge Density Wave (CDW) state and superconductivity (Tc ~ 7K). NbSe2 is a promising material for application in both sustainable energy and quantum technologies due to its interesting and rare interplay of properties, including coexisting superconducting and CDW orders. Unlike materials with a conventional CDW, driven by the mechanism of Fermi Surface Nesting, NbSe2 CDW is driven by strong electron-phonon coupling (EPC). We perform a first principles investigation of the lattice dynamics of this strongly correlated system by employing Density Functional Theory (DFT) and VASP (Vienna Ab Initio Simulation Package). Our phonon calculations reveal phonon softening indicating the appearance of the EPC driven CDW order.