Electronic structure of a self-interaction-corrected lithium cluster

Journal Article · Sat Mar 15 04:00:00 EST 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.3823· OSTI ID:6243233

Redfern, F R; Chaney, R C

Applying a self-consistent, self-interaction-correction (SIC) procedure to a 15-atom lithium cluster results in a lowering of the valence eigenvalues to about 1.5 eV below those of the local density approximation (LDA), with 1s core-state energies dropping to over 18 eV below the LDA. The lowered Fermi level yields a good approximation to the ionization energy as computed by transition-state theory. A significant broadening of the valence energy range to 95% of a bulk LDA calculation is seen, and some migration of valence-electron density into the cluster occurs as a result of the redistribution of orbital density. Application of the SIC with the LDA orbitals yields eigenvalues very close to those obtained with the self-consistent, corrected orbitals, implying that the LDA orbitals are reasonable substitutions for those of the SIC. Simple arguments show that the largest atomic metal clusters amenable to electronic-structure calculation in the LDA retain non-negligible self-energy errors in the eigenvalues of their free-electron-like orbitals.

• Research Organization: Department of Physics, University of Texas at Dallas, Richardson, Texas 75080
• OSTI ID: 6243233
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:6; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
AGGLOMERATION
ALKALI METALS
CORRECTIONS
EIGENVALUES
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ERRORS
LITHIUM
METALS
SELF-ENERGY
VALENCE