화학공학소재연구정보센터
Applied Surface Science, Vol.269, 41-44, 2013
First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces
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. (C) 2012 Elsevier B. V. All rights reserved.