2 research outputs found
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 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
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 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