NEB and band structure calculations for APbI₃ (A=Cs, Rb, K) perovskite memristive devices

This database contains the input and output files related to the publication: "Engineering of A-Site Cations in APbI₃ (A = Cs, Rb, K) Perovskites for Resistive Switching Control and Self-Rectifying Memristors for Next-Generation Computing Applications"

Using Density Functional Theory (DFT) and the VASP software, structural relaxations using the PBEsol functional and spin orbit coupling correction are performed on APbI₃ (A = Cs, Rb, K) perovskites. The band structure is calculated using the HSE06 functional to obtain accurate bandgaps. To investigate the migration barrier of vacancy-assisted I-hopping and A-hopping, climbing image nudged elastic band calculations are performed. This database contains the input files (INCAR, POSCAR, POTCAR and KPOINTS) to reproduce the results of this studies. Output files (CONTCAR, OUTCAR) are also present, showing the results obtained.