Paper detail

Optic phonons and the soft mode in 2H-NbSe2

We present an investigation of the lattice dynamics of the charge-density-wave compound 2H-NbSe2. We analyze the precise nature of the wave vector dependent electron-phonon coupling (EPC) and derive the bare dispersion of the charge-density-wave (CDW) soft phonon mode using inelastic x-ray scattering combined with ab-initio calculations. Experimentally, phonon modes along the Γ - M line, i.e. q = (h, 0, 0) with 0 <= h <= 0.5, with the same longitudinal symmetry (Σ1) as the CDW soft mode were investigated up to 32 meV. In agreement with our calculations we observe significant EPC in the optic modes at h <= 0.2. We analyze the EPC in the optic as well as acoustic modes and show that the q dependences stem from scattering processes between two bands at the Fermi surface both having Nb 4d character. Finally, we demonstrate that the soft mode dispersion at T = 33 K (= {T_{CDW}}) can be well described on the basis of a strongly q dependent EPC matrix element and an acoustic-like bare phonon dispersion in agreement with observations near room temperature.