The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite α-Fe2O3(0001) surfaces
An isotropic (+U) and anisotropic [+(U−J)] corrected Density Functional Theory study for bulk hematite (α-Fe2O3) was carried out, and several competing terminations of its (0001) surface modeled via slabs of increasing thickness from twelve to thirty-six Fe-layers. In spite of small quantitative dif...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-06-01
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| Series: | Progress in Natural Science: Materials International |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1002007119303430 |