First-order rhombohedral-to-cubic phase transition in photoexcited GeTe

The present dataset provides the relevant data associated to the results of the work "First-Order Rhombohedral-to-Cubic Phase Transitions in Photoexcited GeTe".

The Dataset contains the following directories:

Conv: it contains all the relevant input files for the dft and constrained dft calculations on ground state GeTe and photoexcitated GeTe for both crystalline phases considered;

Fig #: it contains all the data and script necessary to reproduce figure # in the article;

Figures: it contains the figures featured in the article;

Pseudo: it contains the pseudopotentials employed for the calculations;

SSCHA: it contains the starting population for the sscha calculations on all the phases considered, together with all the final populations generated by the self consistent procedure of the sscha code for all phases considered.