Energy bands of (100) and (110) ferromagnetic Ni films

The procedure for obtaining the linear-combination-of-atomic-orbitals Hamiltonian and overlap parameters to fit the bulk energy bands of Ni is discussed. An internally consistent method for obtaining the shifts of the surface intra-atomic d parameters is described. The energy bands and planar densit...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1978-08, Vol.18 (3), p.1270-1280
Main Authors: Dempsey, D. G., Grise, W. R., Kleinman, Leonard
Format: Article
Language:English
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Summary:The procedure for obtaining the linear-combination-of-atomic-orbitals Hamiltonian and overlap parameters to fit the bulk energy bands of Ni is discussed. An internally consistent method for obtaining the shifts of the surface intra-atomic d parameters is described. The energy bands and planar densities-of-states of a 35 layer (100) and 47 layer (110) Ni film are calculated. Surface states exist above the majority-spin d bands throughout the two-dimensional Brillouin zone in the (100) case. Transitions from these surface states into an evanescent low-energy-electron-diffraction state account for the reversal of photoelectron spin polarization observed 0.1 eV above threshold in the (100) case.31 refs.--AA
ISSN:0163-1829
DOI:10.1103/PhysRevB.18.1270