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Title Fe-doped SnO2: A Quantum-chemical Approach
Authors Stashans, A.
Puchaicela, P.
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
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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)

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