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- W13738524 abstract "A method is outlined for calculating the electronic states in Mo near a (100)(100) edge dislocation and those in the perfect lattice. The formalism of multiple scattering theory (SCF-X..cap alpha..-SW) forms the basis of this method. The charge densities in each point of a cluster of nine Mo atoms are determined by superimposing atomic densities calculated by the Dirac-Slater formalism. For the purpose of comparison similar reults were obtained from the relativistic Hartree-Fock model. The orbital energies show only a slight difference between the results obtained using atomic configurations determined by two computational procedures (0.002 percent of the total energy). The highest occupied orbital energy level in the dislocated lattice is -0.441 Ry while for the perfect lattice -0.531 Ry was found. This implies a small electronic field gradient around the dislocation line and a corresponding redistribution of the electronic energies is obtained. The totally filled d-band width of the former is 0.16 Ry and for the latter 0.25 Ry. From photo-emission and optical reflectance measurements of Mo it is concluded that the energy levels are at -0.037 Ry, -0.118 Ry, -0.287 Ry below and 0.290 Ry above the Fermi level. The corresponding values calculated for the perfect system are:more » -0.041 Ry, -0.128 Ry, -0.238 Ry below and 0.209 Ry above it. The results are in good agreement with those obtained using the APW technique.« less" @default.
- W13738524 created "2016-06-24" @default.
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- W13738524 date "1976-01-01" @default.
- W13738524 modified "2023-09-27" @default.
- W13738524 title "Localized electronic states in Mo near a edge dislocation compared with the perfect lattice" @default.
- W13738524 hasPublicationYear "1976" @default.
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