Phys. Rev. B 15, 5627 - 5635 (1977)Self-consistent pseudopotential calculations for the ideal (001) surface of Nb |
PRL Celebrates 50 Years
This Week's Milestone Letters are from 1984: |
Steven G. Louie *, Kai-Ming Ho, James R. Chelikowsky †, and Marvin L. Cohen
Department of Physics, University of California, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Received 24 January 1977
A nonlocal self-consistent pseudopotential scheme is employed to calculate the electronic structure of the ideal (001) surface of Nb. Charge densities, electronic local density of states, and the two-dimensional band structure for the surface are presented and discussed. Prominent surface bands and surface resonances are identified and analyzed throughout the two-dimensional Brillouin zone. The projected Nb bulk band structure on the (001) surface is also obtained. Surface states of different angular momentum character are found to exist over a wide range of energies and over different portions of the two-dimensional Brillouin zone. Our calculations predict strong surface features in the density of states in the range 0-2 eV above the Fermi energy.
©1977 The American Physical Society
URL: http://link.aps.org/abstract/PRB/v15/p5627
DOI: 10.1103/PhysRevB.15.5627
* Work supported by a NSF Fellowship.
† Present address: Bell Laboratories, Dept. 1111, Murray Hill, N.J. 07974.
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