Resultados de investigación

-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