Local-density approximation: Cohesion in the transition metals and s r arrow d promotion in the transition-metal atoms

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

DOI:https://doi.org/10.1103/PhysRevB.43.1455· OSTI ID:6252938

Watson, R E; Fernando, G W; Weinert, M; Wang, Y J; Davenport, J W ^[1]

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1. Department of Physics, Brookhaven National Laboratory, Upton, New York 11973 (USA)

Systematics in cohesive energies ({ital H}{sub coh}) and {ital d}--non-{ital d} atomic promotion energies have been examined for the transition elements treated within the local-density approximation (LDA). Cohesive energies involve the energy of the solid as compared with that of a reference state in the free atom; going from one atomic configuration to another (e.g., {ital d}{sup {ital n}{minus}2}{ital s2}{r arrow}{ital d}{sup {ital n}{minus}1}{ital s}) for that reference state involves a promotion energy. Errors in the LDA's ability to calculate promotion energies are then translated into changes in calculated {ital H}{sub coh}. Employing the local-spin-density approximation (LSDA), scalar-relativistic values of the promotion energies have been obtained for atomic states of maximum spin multiplicity of the neutral atoms in the 3{ital d}, 4{ital d}, and 5{ital d} rows for those configurations for which experimental spectral data are available for comparison. The intent is that by scanning all three rows and those cases for which there are experimental data that those factors contributing to the LDA's shortcomings in describing electron-electron interactions in the transition elements may become better defined.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 6252938
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:2; ISSN PRBMD; ISSN 0163-1829
• 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
BINDING ENERGY
D STATES
ELEMENTS
ENERGY
ENERGY DENSITY
ENERGY LEVELS
METALS
P STATES
S STATES
TRANSITION ELEMENTS
VALENCE