Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3and monoclinic-TaS3.

NbSe3and monoclinic-TaS3(m-TaS3) are quasi-1D metals containing three different types of chains and undergoing two different charge density wave Peierls transitions atTP1andTP2associated with type III and type I chains, respectively. The nature of these transitions is discussed on the basis of first-principles DFT calculation of their Fermi surface (FS) and electron-hole response function. Because of the stronger inter-chain interactions, the FS and electron-hole response function are considerably more complex for NbSe3thanm-TaS3; however a common scenario can be put forward to rationalize the results. The intra-chain inter-band nesting processes dominate the strongest response for both type I and type III chains of the two compounds. Two well-defined maxima of the electron-hole response for NbSe3are found with the (0a*, 0c*) and (1/2a*, 1/2c*) transverse components atTP1andTP2, respectively, whereas the second maximum is not observed form-TaS3atTP2. Analysis of the different inter-chain coupling mechanisms leads to the conclusion that FS nesting effects are only relevant to set the transversea*components in NbSe3. The strongest inter-chain Coulomb coupling mechanism must be taken into account for the transverse coupling alongc*in NbSe3and along botha*andc*form-TaS3. Phonon spectrum calculations reveal the formation of a giant 2kFKohn anomaly form-TaS3. All these results support a weak coupling scenario for the Peierls transition of transition metal trichalcogenides.