First principles calculations of magnetic properties of Rh-doped SnO 2(1 1 0) surfaces

Abstract : The magnetic properties of Rh-doped SnO2(1 1 0) surface over a range of atomic Rh/Sn ratio from 9.09% to 26.31% have been calculated using a density functional theory (DFT) at the B3LYP level, as well as the spin-polarized total and projected density of states (DOS) of Rh atoms nearest-neighboring O and next-nearest neighboring Sn ions. An analysis of Mulliken population has been also done at the surface of SnO2 in presence of the defects. © 2012 Elsevier B.V.
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Applied Surface Science, Elsevier, 2013, 269, pp.41-44. 〈10.1016/j.apsusc.2012.09.154〉
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Soumis le : mercredi 4 octobre 2017 - 19:06:25
Dernière modification le : lundi 3 décembre 2018 - 15:42:20

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F. Bouamra, A. Boumeddiene, Michel Rérat, H. Belkhir. First principles calculations of magnetic properties of Rh-doped SnO 2(1 1 0) surfaces. Applied Surface Science, Elsevier, 2013, 269, pp.41-44. 〈10.1016/j.apsusc.2012.09.154〉. 〈hal-01610561〉

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