Formation energy of bulk and surface cubic and trigonal Cs2Na1-xLixInCl6 perovskites

This database contains the input and output files related to the publication: "Strain-induced Stability of Emissive Cubic Phase Double Perovskite Nanocrystals with Lithium Compositions"Using Density Functional Theory (DFT) and the VASP software, structural relaxations using the PBE functional and spin orbit coupling correction are performed on Cs2Na1-xLixInCl6 cubic and trigonal perovskites. Both bulk and surface models are investigated. This database contains the input files (INCAR, POSCAR, POTCAR and KPOINTS) to reproduce the results of this studies. Output files (CONTCAR, vasprun.xml) are also present, showing the results obtained. The .zip folder appended above contains two subfolders:references: contains DFT relaxations on pure elements, used to calculate the formation energy of the phase.relaxations: contains the DFT relaxations on cubic and trigonal phases in bulk and surfaces. The names refer to the fraction of Na/Li in the structures.