DFT Dataset for Mn-doped α-Fe2O3: Reactivity, Elastic and Magnetic Properties
收藏科学数据银行2025-08-25 更新2026-04-23 收录
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https://www.scidb.cn/detail?dataSetId=a5ea70e76bc74bab94aaa2cdab0d3ef3
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资源简介：
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.
提供机构：
董长青; 王鹏; 薛俊杰
创建时间：
2025-08-25
