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Properties of Complex Materials: A Computer Aided Structural Classification

Published online by Cambridge University Press:  26 February 2011

Teresa M. de Pascale,
Franco Meloni and
Marina Serra
Teresa M. de Pascale
Affiliation:
Physics Department, University of Cagliari, Italy
Franco Meloni
Affiliation:
Physics Department, University of Cagliari, Italy
Marina Serra
Affiliation:
Sup. Physics Institute, University of Cagliari, Italy
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Abstract

We discuss the validity of the usually used orbital radii capable to separate differently coordinated compounds in efficient structural maps. In order to account for the real dependence on the angular momentum, we redefine the atomic terms by including the d-states contribution, previously ignored. The choice of the right amount of the correction has been performed thanks to a series of structural maps obtained through a computer-aided code.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992, 363
Copyright
Copyright © Materials Research Society 1992

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