Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 1996 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
versions View all 2 versions
addClaim

Self-consistent relativistic full-potential Korringa-Kohn-Rostoker total-energy method and applications

Authors: , Bei der Kellen S; , Freeman;

Self-consistent relativistic full-potential Korringa-Kohn-Rostoker total-energy method and applications

Abstract

The self-consistent full-potential total-energy Korringa-Kohn-Rostoker electronic-structure method is generalized to include all relativistic effects. The Dirac equation for a general anisotropic 4\ifmmode\times\else\texttimes\fi{}4 potential is solved inside Voronoi polyhedra surrounding each basis atom. As an illustration, the method is used to calculate the self-consistent electronic band structure, the Fermi surface, the equilibrium lattice constant and the bulk modulus of the fcc transition metals Pd, Ir, Pt, and Au. If the cutoff of the multipole expansions of the wave functions is at least ${\mathit{l}}_{\mathrm{max}}$=4, the calculated equilibrium lattice constants of the transition metals deviate from experiment by less than 1%, and the calculated bulk moduli deviate between 6% and 20%, which is comparable to results of other local-density calculations. In addition, the method is used to calculate the self-consistent electronic band structure of the semiconductors GaAs, InSb, and InN, and the equilibrium lattice constant and the bulk modulus of InSb. We find that the inclusion of both spin-orbit coupling and full-potential effects influences the size of the valence-band-width and the band gap in comparison with scalar relativistic local-density calculations. Interestingly, if after self-consistency has been achieved in scalar relativistic calculations, spin-orbit coupling is taken into account by the so-called second variation, the energy bands are found to agree very well with the results obtained here with the full relativistic treatment. \textcopyright{} 1996 The American Physical Society.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    45
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
45
Top 10%
Top 10%
Top 10%
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!