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 email@example.com
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