https://doi.org/10.1140/epjb/e2004-00073-5
LDA and GGA investigations of some ground state properties of aluminium with the all electron MAPW method
Sektion Physik Universität München, Theresienstr. 37IV,
80333 München, Germany
Corresponding author: a helmut.bross@cm.physik.uni-muenchen.de
Received:
17
November
2003
Published online:
2
April
2004
Both in local-density approximation (LDA) and in generalised-gradient
approximation (GGA) the electronic structure of Aluminium is
evaluated by use of the modified augmented plane wave (MAPW)
self-consistent scheme. The LDA based
on the exchange correlation functional by Vosko, Wilk and Nusair gives
the equilibrium lattice constant in good accord with its experimental
value. The hole sheet of the Fermi surface, h2, is well described
by weakly distorted spheres with origin at 
and 
in the reciprocal lattice. Near and
above the equilibrium lattice constant the electronic sheet, e3,
is found to be quite similar to the model originally proposed by
Ashcroft. However, even moderate compressions induce a drastic
variation.
PACS: 71.18.+y – Fermi surface: calculations and measurements; effective mass, g factor / 71.20.-b – Electron density of states and band structure of crystalline solids
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
