Structure of MAPbI3 surface models in VASP format
Ana L. Montero‐Alejo, Lucas Lodeiro, Eduardo Menéndez‐Proupin · Zenodo (CERN European Organization for Nuclear Research) · 2022
Structure of MAPbI3 surface models in VASP format, with the slab thickness of 6 stoichiometric units, along (001) planes. These models were generated for the study published in reference 1. (1) Lodeiro, L.; Barría-Cáceres, F.; Jiménez, K.; Contreras, R.; Montero-Alejo, A. L.; Menéndez-Proupin, E. Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion. ACS Omega 2020, 5 (45), 29477–29491. https://doi.org/10.1021/acsomega.0c04420.