2026-10-14T08:00:43Z https://www.scidb.cn/oai

10.57760/sciencedb.j00124.00268 2025-08-26T10:37:01Z

2025-08-26 DFT Dataset for Mn-doped α-Fe2O3: Reactivity, Elastic and Magnetic Properties doi:10.57760/sciencedb.j00124.00268 en This dataset comprises comprehensive first-principles calculation data based on Density Functional Theory (DFT), systematically investigating the effects of manganese (Mn) doping on the reactivity, elastic properties, and magnetic behavior of α-Fe₂O₃. It includes optimized crystal structures, oxygen vacancy formation energies, electronic density of states, elastic properties, and magnetic properties for both pure and Mn-doped α-Fe₂O₃ and Fe₃O₄ systems across various doping concentrations. Reactivity; Elastic Properties; Magnetic Properties 王鹏 董长青 薛俊杰 RESTRICTED dataset Science Data Bank