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Title: Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [2];  [2];  [3];  [4]
  1. Indian Inst. of Technology (IIT), Mumbai (India). Dept. of Physics
  2. Ames Lab., Ames, IA (United States). Division of Materials Science & Engineering
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Ames Lab., Ames, IA (United States). Division of Materials Science & Engineering; Iowa State Univ., Ames, IA (United States). Dept. of Materials Science & Engineering
+ Show Author Affiliations

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax = (l,m)max, while scattering matrices, which determine spectral properties, are truncated at Ltr = (l,m)tr where phase shifts δl>ltr are negligible. Historically, Lmax is set equal to Ltr, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax > Ltr with δl>ltr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N(ltr + 1)2] and includes higher-L contributions via linear algebra [R2 process with rank N(lmax +1)2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L10 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Ltr.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725; FG02-03ER46026; AC02- 07CH11358; 13IRCCSG020; AC02-07CH11358
OSTI ID:
1286786
Alternate ID(s):
OSTI ID: 1180863
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 20; ISSN 1098-0121
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

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36 MATERIALS SCIENCE
Korringa-Kohn-Rostoker (KKR) Green's function
multiple-scattering