A quantum-chemical approach to Ni and Fe codoping in SnO<inf>2</inf>

Abstract:

Density functional theory and generalized gradient approximation using a Hubbard-like term was employed to study tin dioxide material containing an oxygen vacancy as an intrinsic defect and being codoped simultaneously with Fe and Ni atoms. Results on atomic displacements, electronic and magnetic features are obtained and discussed for different configurations taking into consideration relative impurity-impurity as well as impurity-vacancy positions. It appears that Fe atom addition to the system enlarges considerably a local magnetic moment due to the strong magnetic coupling between the Fe 3d and O 2p states for the β spin subsystem.

Año de publicación:

2016

Keywords:

• Corre

Fuente:

scopus