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Title: Local binding trend and local electronic structures of 4d transition metals
Authors: Zhang, G.W.
Feng, Y.P. 
Ong, C.K. 
Issue Date: 1996
Citation: Zhang, G.W.,Feng, Y.P.,Ong, C.K. (1996). Local binding trend and local electronic structures of 4d transition metals. Physical Review B - Condensed Matter and Materials Physics 54 (23) : 17208-17214. ScholarBank@NUS Repository.
Abstract: The local binding properties and electronic structures of 4d transition metals are studied by using a cluster model within the frame of density-functional theory. The equilibrium structures of all 4d 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 4d 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's) is founded in clusters. The variation trend of VBW'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.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 01631829
Appears in Collections:Staff Publications

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