Ab initio study of long-period superstructures in close-packed A3B compounds

N. M. Rosengaard, Hans Lomholt Skriver

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Abstract

We have performed ab initio calculations of the stability of one-dimensional long-period superstructures in Cu3Pd, Cu3Al, and Ag3Mg by means of an interface Green's function technique based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The energies of the superstructures relative to the L1(2) structure are found by an expansion based on the calculated energy of a single (001) antiphase boundary and the calculated interaction energy between two and three antiphase boundaries of varying distance. The expansion agrees with standard band-structure calculations of the structural energy differences for the two short-period superstructures DO22 and DO23. We find that at zero temperature the ground states of Cu3Pd, Cu3Al, and Ag3Mg are one-dimensional superstructures with antiphase boundary separations of 2-5 unit cells of the underlying L1(2) structure.
Original languageEnglish
JournalPhysical Review B
Volume49
Issue number20
Pages (from-to)14666-14675
ISSN2469-9950
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • AG3MG
  • AG-MG ALLOYS
  • ISING-MODEL
  • RESOLUTION ELECTRON-MICROSCOPY
  • PHASES
  • DENSITY
  • SURFACES
  • ANTIPHASE

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