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

F. Bouamra , A. Boumeddiene , Michel Rérat (1) , H. Belkhir

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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.

Domaines: Chimie théorique et/ou physique

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, 2013, 269, pp.41-44. ⟨10.1016/j.apsusc.2012.09.154⟩. ⟨hal-01610561⟩