Browsing by Subject "Green's functions."
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Item An SEGF study of the Rh(001) surface.(2007-12-03T18:57:55Z) Mastin, Mark R.; Benesh, Gregory Allen, 1953-; Physics.; Baylor University. Dept. of Physics.A self-consistent study of Rh(001) has been performed using the surface embedded Green function method. Calculations have been performed by embedding a three-layer slab onto a bulk rhodium substrate. The calculated work function and surface core level shifts are in good agreement with other theoretical work. Additionally, bulk band structures have been calculated, and the projected bulk band structure has been constructed. Densities of states have also been calculated in order to identify surface states and surface resonances. In addition to a contour plot of the total charge density, charge densities have been plotted for several of the surface states.Item Surface magnetism of Ni(001), Co(001), and Fe(001): an embedding Green function approach.(2007-12-03T17:54:57Z) Dooley, Roger.; Benesh, Greg.; Physics.; Baylor University. Dept. of Physics.Self-consistent spin-polarized surface embedded Green function (SEGF) calculations have been performed for the Ni(001), Co(001), and Fe(001) surfaces. Results are reported for three-layer slabs embedded onto the bulk crystals. The work functions, surface magnetic moments, and other electronic properties are compared with experiment and other theoretical work. The calculated Fe(001) work function is in good agreement with experiment and slab calculations, while the Ni(001) and Co(001) work functions are in fair agreement. Enhanced magnetic moments are obtained for the top layer of atoms, in agreement with experiment. Calculated surface states and surface resonance bands for each surface have been analyzed and compared with theoretical and experimental results.