Simulation of iron impurity in BaTiO3 crystals
Iron-doped barium titanate (BaTiO3) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree-Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals revea...
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| Formato: | article |
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2009
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| Acesso em linha: | http://dspace.utpl.edu.ec/handle/123456789/19284 |
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