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Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

Published online by Cambridge University Press:  10 February 2011

Leo Miglio ,
Francesca Tavazza ,
Antonio Garbelli  and
Massimo Celino
Leo Miglio
Affiliation:
Istituto Nazionale di Fisica della Materia and Università di Milano, Dipartimento di Scienza dei Materiali, 15 via Emanueli, I-20126 MILANO, Italy.
Francesca Tavazza
Affiliation:
Istituto Nazionale di Fisica della Materia and Università di Milano, Dipartimento di Scienza dei Materiali, 15 via Emanueli, I-20126 MILANO, Italy.
Antonio Garbelli
Affiliation:
Istituto Nazionale di Fisica della Materia and Università di Milano, Dipartimento di Scienza dei Materiali, 15 via Emanueli, I-20126 MILANO, Italy.
Massimo Celino
Affiliation:
Ente per le Nuove Tecnologie, ENEA, CRE della Casaccia, PO 2400, 00100 Roma, Italy
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Abstract

We point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 309
Copyright
Copyright © Materials Research Society 1998

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References

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