Bandaru, S, Scivetti, I, Yam, CY and Teobaldi, G ORCID: 0000-0001-6068-6786
(2019)
The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite α-Fe<inf>2</inf>O<inf>3</inf>(0001) surfaces.
Progress in Natural Science: Materials International, 29 (3).
pp. 349-355.
Text
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Abstract
© 2019 Chinese Materials Research Society The 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 differences, the use of either U or (U-J) corrections showed not to qualitatively affect the results of the simulations both for bulk α-Fe2O3 and the lowest-energy α-Fe2O3(0001) surface studied, regardless of the thickness of the slab used. The energy favored antiferromagnetic ordering of bulk α-Fe2O3 was preserved in the relaxed slabs, with the largest surface-induced effects limited to the topmost three Fe-layers in the slabs. Mixed O- and Fe-terminations were calculated to be energetically favored and insulating. Conversely, fully O- or Fe-terminated surfaces were calculated to be energetically disfavored and with metallic states. Finally, the role of Fe- or O- termination for the semiconducting or metallic nature as well as absolute band alignment of α-Fe2O3(0001) surfaces was analyzed and discussed with respect to the challenges in enhancing the activity of α-Fe2O3 samples as photo-electrode for water splitting.
Item Type: | Article |
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Uncontrolled Keywords: | Hematite, alpha-Fe2O3, Surfaces, Photo-electrodes, Density functional theory, Electronic properties, Magnetic properties |
Depositing User: | Symplectic Admin |
Date Deposited: | 14 Aug 2019 08:57 |
Last Modified: | 19 Jan 2023 00:31 |
DOI: | 10.1016/j.pnsc.2019.05.010 |
Open Access URL: | http://doi.org/10.1016/j.pnsc.2019.05.010 |
Related URLs: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3051701 |