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Interplay Between Local Environment Effect and Electronic Structure Properties in Close Packed Structures

Published online by Cambridge University Press:  28 February 2011

P. E. A. Turchi
P. E. A. Turchi*
Affiliation:
LLNL, Condensed Matter Division, P.O. Box 808, Livermore, CA 94550
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Abstract

Within a tight binding framework, the interplay between local atomic arrangement, orbital directionality and phase stability properties is discussed for a series of tetrahedrally close packed (tcp) structures. The common features which characterize the local densities of states of tcp phases can be explained by a moment analysis up to fourth order terms. On the contrary, it is shown that structural energy differences between simple and tcp crystalline structures requires the knowledge of at least the fifth order moments, a fact which has been underestimated in the past. Finally, the relative stability of various representative geometries, including the ones of simple crystalline structures is examined as a function of the number of valence electrons.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 265
Copyright
Copyright © Materials Research Society 1991

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References

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