Ferroelectric Phases of Sodium Niobate: A Computational Approach

These files are part of a computational study based on density functional theory (DFT) using the B3LYP functional. They represent the possible ferroelectric phases of sodium niobate (NN), including the rhombohedral (R3c), orthorhombic (P21ma), and monoclinic (P1m1) structures, as well as the antiferroelectric phase (Pbcm). All files are in CIF format and can be viewed with standard software, e.g. VESTA (https://jp-minerals.org/vesta/en/).