A quantum-chemical study of phosphor impurity in BaTiO3 crystal
Structural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 lattices are investigated using a simple quantum chemical computer code based on the Hartree-Fock methodology. The obtained atomic displacements due to the defect present in otherwise pure crystal are mainl...
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| Format: | article |
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2007
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| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/19292 |
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