Structural Files LRLO antisites

This database consists in the POSCAR files used as input files for DFT calculations to investigate antisite defects in LRLO materials. Li-rich layered oxide (LRLO) materials are extensively studied as promising positive electrode materials for Li-ion batteries. The formation of Li/Ni antisite defects in the layered lattice of the Co-free LRLO Li1.2Mn0.6Ni0.2O2 compound is here investigated. Antisite defects involving transition metals (TMs), preferentially nickel, and lithium ions occurs spontaneously in many LRLO but their impact on the functional properties in batteries is controversial. Here we propose a simple thermodynamic model to evaluate the concentration of antisite defects in the rhombohedral lattice of the Li1.2Mn0.6Ni0.2O2 as a function of temperature. This model is based on defect formation thermodynamics derived from density functional theory (DFT) calculations performed on disordered supercells. Our aim is to shed light on the native disorder in LRLO and how the synthesis protocol can promote the antisite defect formation. Computational Data were acquired using VASP (Vienna Ab inito simulation packaging) within the Kohn-Sham density functional theory (DFT) framework. We used the DFT+U method. Analysed/processed Data