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Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc

Published online by Cambridge University Press:  10 February 2011

A. Bere ,
A. Hairie ,
G. Nouet  and
E. Paumier
A. Bere
Affiliation:
Laboratoire d'Etudes et de Recherches sur les Matériaux, upresa-cnrs 6004, Institut des Sciences de la Matière et du Rayonnement, 6 Bd du Maréchal Juin 14050 Caen Cedex France, [email protected]
A. Hairie
Affiliation:
Laboratoire d'Etudes et de Recherches sur les Matériaux, upresa-cnrs 6004, Institut des Sciences de la Matière et du Rayonnement, 6 Bd du Maréchal Juin 14050 Caen Cedex France, [email protected]
G. Nouet
Affiliation:
Laboratoire d'Etudes et de Recherches sur les Matériaux, upresa-cnrs 6004, Institut des Sciences de la Matière et du Rayonnement, 6 Bd du Maréchal Juin 14050 Caen Cedex France, [email protected]
E. Paumier
Affiliation:
Laboratoire d'Etudes et de Recherches sur les Matériaux, upresa-cnrs 6004, Institut des Sciences de la Matière et du Rayonnement, 6 Bd du Maréchal Juin 14050 Caen Cedex France, [email protected]
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Abstract

The semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy. The total energy calculation predicts the stability of the h.c.p. structure. The potential is used to calculate the energy of some extended defects: the basal stacking fault and two twin boundaries.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 333
Copyright
Copyright © Materials Research Society 1998

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References

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