Fe-doped SnO2: A Quantum-chemical Approach

Автор(ы) A. Stashans , P. Puchaicela

Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608 Loja, Ecuador

Е-mail arvids@utpl.edu.ec, ppuchaicela@utpl.edu.ec
Выпуск Том 7, Год 2015, Номер 2
Даты Получено 09.02.2015, в отредактированной форме – 30.04.2015, опубликовано online – 10.06.2015
Ссылка A. Stashans, P. Puchaicela, J. Nano- Electron. Phys. 7 No 2, 02032 (2015)
PACS Number(s) 61.72.S –, 61.72.U –, 71.15.Mb
Ключевые слова DFT+U (2) , SnO2 (6) , Impurity doping, Microstructure (20) , Magnetism (9) .
Аннотация 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 defect-nearest 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.

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