Local binding trend and local electronic structures of 4d transition metals

Journal Article · Sun Dec 01 04:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.17208· OSTI ID:404046

Zhang, G W; Feng, Y P; Ong, C K ^[1]

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1. Department of Physics, National University of Singapore, (Singapore) 119260

The local binding properties and electronic structures of 4{ital d} transition metals are studied by using a cluster model within the frame of density-functional theory. The equilibrium structures of all 4{ital d} transition-metal clusters are obtained by maximizing the binding energy of each cluster. The obtained mechanical properties, binding energies, and bond lengths well reproduced the trends displayed by corresponding set of bulk solids, which reveal that local interactions play a significant role in determining variations of binding properties of 4{ital d} transition metals. The bond lengths of clusters are found to converge more rapidly with cluster size toward their bulk limits than the binding energies. The relative stabilities of all clusters are discussed in terms of their ground-state electronic configurations. The contraction effect in valence-band widths (VBW{close_quote}s) is founded in clusters. The variation trend of VBW{close_quote}s for one cluster relative to another also bears analogs to the trend displayed by bulk solids. A striking correlation between magnetic moments and the magnitude of exchange splittings is found and elaborated. The mechanism leading to nonzero magnetizations and giant magnetic moments in some clusters is discussed in detail. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 404046
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 23 Vol. 54; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BINDING ENERGY
BOND LENGTHS
CHEMICAL BONDS
CLUSTER EXPANSION
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
EXCHANGE INTERACTIONS
MAGNETIC MOMENTS
MECHANICAL PROPERTIES
MOLECULAR ORBITAL METHOD
TRANSITION ELEMENTS