Electronic structure of Ag5Zn8, Ag9In4 and Mn3In gamma-brasses studied by FLAPW band calculations

Abstract

First-principles FLAPW (full-potential linearized augmented plane wave) band calculations were performed, using the WIEN2k program package, for three isostructural gamma-brasses, Ag5Zn8, Ag9In4 and Mn3In. The FsBz (Fermi surface–Brillouin zone) interactions were successfully extracted from the case.output1 file generated from WIEN2k. This has opened a way for any users to perform FLAPW-Fourier analyses using the commercially available WIEN2k package. From the FLAPW-Fourier spectrum, it was found that the square of the reciprocal lattice vector, = 18, for the set of {411} and {330} lattice planes is responsible for opening a pseudogap in Ag5Zn8 and Ag9In4 gamma-brasses through FsBz interactions. In the case of Mn3In, the importance of the d-states mediated FsBz interaction involving = 18 is emphasized.