Electronic structure of intermetallic compounds by interpolation schemes

✍ Scribed by P. Rennert; U. H. Gläser; W. Hergert; A. N. Timoshevskii

• Book ID: 104546892
• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 569 KB
• Volume: 114
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2221140218

✦ Synopsis

Abstract

The applicability is studied of a d‐band LCAO interpolation scheme and of the recursion method to intermetallic compounds with CsCl structure of two transition metals. Input data are APW energy eigenvalues, needed for this purpose at only a few points of high symmetry in the Brillouin zone. The interpolation scheme works with an accuracy that is sufficient for calculating densities of states, but works much faster than the APW calculation. From the LCAO hopping parameters local densities of states are obtained with the recursion method.