Fe-doped SnO2: A Quantum-chemical Approach

Fe-doped SnO2: A Quantum-chemical Approach

We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. Different impurity concentrations have been taken into consideration when computing structural, electronic and magnetic properties of the material. DFT + U methodology within the GGA approach applied to...

Full description

Saved in:
Bibliographic Details
Main Author: Stashans, A. (author)
Other Authors: Puchaicela Huaca, L. (author)
Format: article
Published: 2015
Subjects:
DFT+U
Impurity doping
Magnetism
Microstructure
SnO2
Online Access:http://dspace.utpl.edu.ec/handle/123456789/19005
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. Different impurity concentrations have been taken into consideration when computing structural, electronic and magnetic properties of the material. DFT + U methodology within the GGA approach applied to a 96-atom supercell allowed us to establish the equilibrium geometry of the system, which consists of six defectnearest oxygens shifting towards the Fe impurity. Antiparallel magnetic alignment between the electrons of the Fe 3d and impurity-neighbouring O 2p atomic orbitals forming the FeO6 complex has been found. © 2015 Sumy State University.

Similar Items