Mosharrafa, Adel A.M. (1967)
The wave functions of conduction electrons in metallic lithium.
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The aim of this work has been to evaluate fairly reliable wavefunctions for electrons in the conduction band of lithium, mainly with the aim of bringing some light to the question of whether or not there is a marked variation of the wavefunction throughout k-space.An approximately self-consistent potential was constructed, based on the Hartree-Fock-Slater equations and the atomic wavefunctions given by Holoien. The one-electron equation describing the electrons in the conduction band was solved by the method of orthogonalized plane waves, using up to 70-80 waves. The solutions were determined at the four points of highest symmetry in the Brillouin zone and at 14 other points on axes of symmetry. In effect, 126 points throughout the Brillouin zone were thus considered. The eigenvalues are in fair agreement with those obtained by previous calculations, despite the use of a somewhat different potential. It should be stressed that the potential employed was an approximation to the true self-consistent potential in the metal, and not a "pseudopotential". The main conclusions to he derived from the calculated wavefunctions are: 1: Outside the region of the atomic cores the electrons behave essentially as free; near the nuclei the wavefunct-ions behave as a combination of s and p atomic functions. 2: The form of the wavefunctions does not change much throughout the occupied part of the Brillouin zone. This is particularly true for points with the same magnitude of k.The Fermi surface is found to be distorted from a sphere, in the 110 direction. However, it does not touch the zone face, as previously predicted.
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Institution: University of London, Bedford College (United Kingdom).