Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
arXiv:cond-mat/0611179 · doi:10.1088/0022-3727/40/6/S01
Abstract
In this work, results of {\it ab-initio} band structure calculations for Heusler compounds that have and sites occupied by transition metals and by a main group element are presented. This class of materials includes some interesting half-metallic and ferromagnetic properties. The calculations have been performed in order to understand the properties of the minority band gap and the peculiar magnetic behavior found in these materials. Among the interesting aspects of the electronic structure of the materials are the contributions from both and atoms to states near the Fermi energy and to the total magnetic moment. The magnitude of the total magnetic moment, which depends as well on the kind of atoms, shows a trend consistent with the Slater-Pauling type behavior in several classes of these compounds. The localized moment in these magnetic compounds resides at the site. Other than in the classical Cu-based Heusler compounds, the atoms in Co, Fe, and Mn based compounds may contribute pronounced to the total magnetic moment.
12 figures, one tex file, one bbl file, one bib file