Competing charge density wave phases in YNiC2

Abstract

Charge density wave (CDW) orders in YNiC2 are studied by means of combined experimental and computational techniques. On the experimental side, single crystals grown by the floating-zone method were examined by means of X-ray diffraction, as well as transport and thermal techniques. Density functional theory (DFT) calculations founded on the experimentally determined parent and CDW-modified crystal structures provide details of electronic and phononic structures as well as electron-phonon coupling and resolve changes inflicted upon entering the different CDW phases. Thereby, contrasting effects of subsequently emerging CDW states characterized by incommensurate q_{1ic} and commensurate q_{2c} modulation vectors are revealed. The former state, on-setting below T_{1ic}~ 305 K, weakly modifies the electronic structure by opening an almost isotropic gap on a minor part of the Fermi surface (FS). The latter phase, which takes over below T_{2c}~ 272 K has a more pronounced impact on physical properties via a decomposition of larger parts of the FS. These dissimilar behaviors are directly reflected in the electronic transport anisotropy, which is significantly weakened in the q_{2c}-type CDW state. As revealed by our DFT studies, CDW phases are very close in energy and their origin is directly related to the anisotropy of electron-phonon coupling, which is linked to a specific orbital character of related FS sheets. Specific heat and thermal expansion studies reveal a nearly reversible first-order phase transition at around T_{2c}~ 272 K, where both CDW phases co-exist within a T-interval of about 10 K.