Calculations of the thermal conductivity of TiSe2 from first-principles

In this project we computed the thermal conductivity of two phases of monolayer TiSe2. The 2x2 is the ground state that is stable at low temperature and that feature a charge density wave (CDW). The 1x1 is the undistorted phase that is stabilized by photoexcitation (which we effectively simulate with a larger broadening of the Fermi-Dirac distribution, i.e. 0.197895 vs 0.01). Each folder contains the files necessary to carry out a thermal conductivity calculations with almaBTE (freely available at https://almabte.bitbucket.io/). The force constants were obtained with the DFT package VASP, as detailed in the related article.