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Title: Fe-doped SnO2: A Quantum-chemical Approach
Authors: Stashans, A.
Puchaicela Huaca, L.
Keywords: DFT+U
Impurity doping
SnO2 2017-06-16T22:02:46Z
Issue Date: 2015-05-10
Publisher: Journal of Nano- and Electronic Physics
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. © 2015 Sumy State University.
ISBN: 20776772
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas

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