Journal of Advanced Chemical Engineering

First principle study of the magnetic properties of SnO2 slab

2^nd International Conference on Advances in Chemical Engineering and Technology

November 16-17, 2017 | Paris, France

Mahmoud Jafari and Somaye Naseri Pour Takallo

K. N. Toosi University of Technology, Iran

Posters & Accepted Abstracts: J Adv Chem Eng

Abstract:

In this paper, we have investigated the effect of impurity such as Fe on the electronic properties of Tin dioxide (SnO2) slab. The calculations have been performed in the framework of density functional theory and the GGA approximations within Quantum Espresso package. We employed two dimensional periodic boundary condition in the layered plane with a vacuum region (18Ã?) to ensure there was no interaction between SnO2 slabs. Our results show that the adding Fe impurity, change significantly the electronic properties of SnO2 slab and it create a magnetic property in the structure. The magnitude of the magnetic moment measured for Fe doped SnO2 slab is 3.98 Bohr Magneton.

Biography :

Mahmoud Jaffari is an associate professor of physics at K. N. Toosi University of Technology. His PhD has been done in condensed mater field at University of Picardy Jules Verne in France (1991). His research interests are in the area of material science, in particularly computational study of physical properties of nanomaterial and 2D materials such as carbon and graphene. In addition his interests, work on fuel cell and biomaterial has been started.