Calculations of bandstructure of intermetallic compounds using the multiple scattering Xα cluster method and k dependent boundary conditions

V. I. Anisimov, V. A. Gubanov, D. E. Ellis, E. Z. Kurmaev

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The spherical Wigner-Seitz boundary condition (1933, 1934) for approximately treating electronic states in solids by atomic calculations can be readily extended to include molecular clusters. If, in addition, matching conditions for cluster wavefunctions at the outer sphere radius R are taken to be wavevector dependent, some approximate representation of the energy bands En(k) is obtained. The self-consistent multiple scattering (SCMS) X alpha method with modified boundary conditions has been applied to calculations of the electronic structure of Cu metal and Al2Au and Al 2Cu alloys. The results for Cu agree well with SC X alpha bandstructures, as to bandwidths and positions, giving quite reasonable density of states (DOS) curves. The cluster DOS are compared with X-ray emission and photoelectron (ESCA) spectra of the alloys. The results show that the model can describe the main features of electronic structure of intermetallic compounds, with very little computational effort.

Original languageEnglish
Article number013
Pages (from-to)405-418
Number of pages14
JournalJournal of Physics F: Metal Physics
Volume11
Issue number2
DOIs
Publication statusPublished - 1981
Externally publishedYes

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