Table of Contents
ISRN Materials Science
Volume 2012, Article ID 975897, 13 pages
http://dx.doi.org/10.5402/2012/975897
Research Article

LDA and GGA Investigations of Some Ground-State Properties and the Compton Profile of Copper with the All-Electron MAPW Method

Arnold Sommerfeld Center, University of Munich, Theresienstraße. 37 IV, 80333 Munich, Germany

Received 26 September 2011; Accepted 13 October 2011

Academic Editors: S. B. Dugdale and J. E. Lowther

Copyright © 2012 Helmut Bross. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The electronic structure is self-consistently evaluated both in the local-density and the generalized-gradient approximations. The convergence with respect to the intrinsic parameters of the modified augmented plane-wave scheme is thoroughly investigated. Besides the Ar-core, the less-extended Ne-core and the most appropriate exchange-correlations functionals are considered. It is studied how some characteristic ground-state properties and the Compton profiles depend on these choices. Apart from the long wave limit of the Compton profiles, most of the other properties are found in good agreement with the experimental facts.