Electron-phonon coupling and the soft phonon mode in TiSe2

Phys Rev Lett. 2011 Dec 23;107(26):266401. doi: 10.1103/PhysRevLett.107.266401. Epub 2011 Dec 20.


We report high-resolution inelastic x-ray measurements of the soft phonon mode in the charge-density-wave compound TiSe(2). We observe a complete softening of a transverse optic phonon at the L point, i.e., q=(0.5, 0, 0.5), at T≈T(CDW). Detailed ab initio calculations for the electronic and lattice dynamical properties of TiSe(2) are in quantitative agreement with experimental frequencies for the soft phonon mode. The observed broad range of renormalized phonon frequencies, (0.3, 0, 0.5)≤q≤(0.5, 0, 0.5), is directly related to a broad peak in the electronic susceptibility stabilizing the charge-density-wave ordered state. Our analysis demonstrates that a conventional electron-phonon coupling mechanism can explain a structural instability and the charge-density-wave order in TiSe(2) although other mechanisms might further boost the transition temperature.