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AbstractAbstract
[en] In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)
Original Title
Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP
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Source
1995; 89 p; 32 refs., 19 figs., 2 tabs.; Tese (M.Sc.)
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Miscellaneous
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Thesis/Dissertation
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