Fe-doped SnO2: A Quantum-chemical Approach

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Title	Fe-doped SnO2: A Quantum-chemical Approach
Authors	Stashans, A. Puchaicela, P.
ORCID
Keywords	DFT+U SnO2 Impurity doping Microstructure Magnetism
Type	Article
Date of Issue	2015
URI	http://essuir.sumdu.edu.ua/handle/123456789/41492
Publisher	Sumy State University
License	Copyright not evaluated
Citation	A. Stashans, P. Puchaicela, J. Nano- Electron. Phys. 7 No 2, 02032 (2015)
Abstract	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.
Appears in Collections:	Журнал нано- та електронної фізики (Journal of nano- and electronic physics)