BUSCADOR RECOLECTA

-Data were generetaed from February to August 2022._ -vcab_single,xml and kTsweek.xml are the input files for VCAbuilder and kTsweep, executables of the almaBTE package. The folder 'KNbO3' contains the force constants comouted wuth DFT and other files necessary to run the calculations. KNbO3_22_22_22_100_400.Tsweep is the output of kTsweep._ -Data were generetaed as detailed in the related article._ -Files can be opened and read with a simple text editor. The almaBTE code (freely available at https://almabte.bitbucket.io/) is needed to carry out the thermal conductivity calcualtions._, In this project we computed the thermal conductivity of three different crystal phases of a ferroelectric perovskite, KNO3. The R3c and the Amm2 are polar phase that are stable at low temperature and room temperature, respectively. The Pm-3m phase is stabilized by photoexcitation (which we effectively simulate with a larger broadening of the Fermi-Dirac distribution, i.e. 0.50 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., Thermal conductivity of (a) the Amm2 phase with a Fermi-Dirac broadening of 0.01; (b) the Pm-3m phase with a Fermi-Dirac broadening of 0.50; (3) the R3m phase with a Fermi-Dirac broadening of 0.01, Peer reviewed

-Data were generetaed from February to September 2023._ -vcab_single,xml and kTsweek.xml are the input files for VCAbuilder and kTsweep, executables of the almaBTE package. The folder 'TiSe2' contains the force constants computed with DFT and other files necessary to run the calculations. File of the type of TiSe2_25_25_1_200_200.Tsweep are the output of kTsweep._ -Data were generetaed as detailed in the related article._ -Files can be opened and read with a simple text editor. The almaBTE code (freely available at https://almabte.bitbucket.io/) is needed to carry out the thermal conductivity calcualtions._, 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., With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S)., Thermal conductivity of (a) the CDW 2x2 phase with a Fermi-Dirac broadening of 0.01; (b) the 1x1 phase with a Fermi-Dirac broadening of 0.50; (3) the R3m phase with a Fermi-Dirac broadening of 0.197895, Peer reviewed