Ionization potentials of cobalt and nickel ions in the local-spin-density approximation

Journal Article · Fri Jun 15 04:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.11802· OSTI ID:6829968

Dhar, S ^[1]; Kestner, N R ^[2]

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1. Department of Physics, Southern University, Baton Rouge, LA (USA)
2. Department of Chemistry, Louisiana State University, Baton Rouge, LA (USA)

In this article we report on the ionization potentials of all configurations of the Co{sup {ital n}+} and Ni{sup {ital n}+} ions obtained via transition-state calculations using local-spin-density (LSD) potentials. The calculations were performed numerically with and without modifications of the local exchange potential for fractional occupation numbers. When the exchange potential is corrected for noninteger occupation numbers, a more consistent picture of the ionization process is obtained than that given by the LSD Kohn-Sham exchange. The agreement with experimental results is also significantly improved.

• DOE Contract Number: FG05-87ER13674
• OSTI ID: 6829968
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:17; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
BINDING ENERGY
CALCULATION METHODS
CHARGED PARTICLES
COBALT IONS
ENERGY
ENERGY-LEVEL TRANSITIONS
IONIZATION POTENTIAL
IONS
MULTICHARGED IONS
NICKEL IONS