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Systematic, multisite short-range-order corrections to the electronic structure of disordered alloys from first principles: The KKR nonlocal CPA from the dynamical cluster approximation
Physical Review B (2005)
  • D. A. Biava, University of Illinois at Urbana-Champaign
  • Subhradip Ghosh, University of Illinois at Urbana-Champaign
  • Duane D. Johnson, University of Illinois at Urbana-Champaign
  • W. A. Shelton, Oak Ridge National Laboratory
  • Andrei V. Smirnov, Oak Ridge National Laboratory
Abstract
Although the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) is used widely to configurationally average and get electronic structures and energies of disordered alloys, a single-site CPA misses local environment effects, including short-range order (SRO). A proposed nonlocal CPA (NLCPA) recovers translational invariance of the effective medium via k-space coarse graining from the dynamical cluster approximation (DCA), where corrections are systematic as cluster size increases. We implement a first-principles KKR-NLCPA/DCA and show the effects of environment, including SRO, on the electronic structures of fcc CuAu and bcc NiAl.
Publication Date
September 15, 2005
Publisher Statement
Copyright 2005 American Physical Society
Citation Information
D. A. Biava, Subhradip Ghosh, Duane D. Johnson, W. A. Shelton, et al.. "Systematic, multisite short-range-order corrections to the electronic structure of disordered alloys from first principles: The KKR nonlocal CPA from the dynamical cluster approximation" Physical Review B Vol. 72 Iss. 11 (2005)
Available at: http://works.bepress.com/duane_johnson/50/