The Structure and Charge Density Waves in NbSe₂ by First-Principles Calculations

In this paper, we investigated structures and charge density waves, including its origin of CDW, by using first-principles calculations. Firstly, we performed structure searches of NbSe_2 under different pressures to explore the possible structures of the CDW phase in NbSe_2. The stability of the resulted structure is proved by extensive studies of energy calculations and phonon spectra. Based on the detailed analysis on electronic properties (both in real space and K space) and band structures during CDW transitions, we believe the structure distortion and the displacement of atoms are the origin of CDW, which also cause the change of the Fermi surfaces and electronic density of states (DOS). In the end, the results of band structure and DOS were used to explain the reason why CDW and superconducting orders compete with each other at low temperature.