Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

Journal Article · Fri Mar 15 04:00:00 EST 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.6865· OSTI ID:5619561

Kutzler, F W ^[1]; Painter, G S ^[2]

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1. Department of Chemistry, Tennessee Technological University, Cookeville, Tennessee 38505 (USA)
2. Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (USA)

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionals are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 5619561
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:9; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANGULAR MOMENTUM
CHARGE DENSITY
D STATES
ELEMENTS
ENERGY LEVELS
IONIZATION POTENTIAL
METALS
PARTICLE PROPERTIES
S STATES
SPIN
TRANSITION ELEMENTS