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Electronic, structural, and magnetic effects of 3d transition metals in hematite


Reference:

Huda, M. N., Walsh, A., Yan, Y. F., Wei, S. H. and Al-Jassim, M. M., 2010. Electronic, structural, and magnetic effects of 3d transition metals in hematite. Journal of Applied Physics, 107 (12), 123712.

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Official URL:

http://dx.doi.org/10.1063/1.3432736

Abstract

We present a density-functional theory study on the electronic structure of pure and 3d transition metal (TM) (Sc, Ti, Cr, Mn, and Ni) incorporated alpha-Fe(2)O(3). We find that the incorporation of 3d TMs in alpha-Fe(2)O(3) has two main effect such as: (1) the valence and conduction band edges are modified. In particular, the incorporation of Ti provides electron carriers and reduces the electron effective mass, which will improve the electrical conductivity of alpha-Fe(2)O(3). (2) The unit cell volume changes systematically such as: the incorporation of Sc increases the volume, whereas the incorporation of Ti, Cr, Mn, and Ni reduces the volume monotonically, which can affect the hopping probability of localized charge carriers (polarons). We discuss the importance of these results in terms of the utilization of hematite as a visible-light photocatalyst.

Details

Item Type Articles
CreatorsHuda, M. N., Walsh, A., Yan, Y. F., Wei, S. H. and Al-Jassim, M. M.
DOI10.1063/1.3432736
Uncontrolled Keywordswater, oxide, thin-films, basis-set, total-energy calculations, efficiency, augmented-wave method
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code23974

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