Transferable tight-binding parameters for ferromagnetic and paramagnetic iron

We construct transferable tight-binding (TB) parameters for ferromagnetic a nd paramagnetic iron by fitting the total energy and the electronic band st ructure to three prototype crystal structures of Fe (BCC. both ferromagneti c and paramagnetic; and FCC, paramagnetic only) calculated by the general-p otential linearized augmented plane wave (LAPW) method. We use these TB par ameters to calculate the total energy and other properties of Fe in various other crystal structures, which we compare with independent LAPW results. The agreement between LAPW and TB results is very good, suggesting a realis tic parametric physical description in the tight-binding approximation for any structure of Fe. (C) 2001 Elsevier Science B.V. All rights reserved.