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.

Keywords:

• WIEN2k
• FLAPW-Fourier analysis
• gamma-brass
• FsBz interaction
• d-states mediated FsBz interaction

Acknowledgements

We thank Professor P. Blaha, Institut für Materialchemie, Technische Universität Wien, Austria, for providing us with valuable information about the possibility of making the FLAPW-Fourier analysis in the WIEN2k program package. One of the authors (UM) is grateful for the financial support of the Grant-in-Aid for Scientific Research (Contract No. 20560620) from the Japan Society for the Promotion of Science.