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Development of Simple SPD Tight-Binding Models for Transition Metals

Published online by Cambridge University Press:  10 February 2011

O. Le Bacq ,
F. Willaime  and
A. Pasturel
O. Le Bacq
Affiliation:
Section de Recherches de Métallurgie Physique, CEA Saclay, 91191 Gif-sur-Yvette, France
F. Willaime
Affiliation:
Section de Recherches de Métallurgie Physique, CEA Saclay, 91191 Gif-sur-Yvette, France
A. Pasturel
Affiliation:
Maison des Magistères, EP-96, CNRS, B P 166, 38042 Grenoble, France
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Abstract

A simple spd tight-binding scheme for atomistic simulations in transition metals is developed using an orthogonal basis set in the two-center approximation. The purpose of the present approach is to cope with the limitations of the canonical d-band model for elements at the beginning or at the end of the transition metal series while keeping a reduced number of parameters, and simple decay-functions. The parameters for the hopping integrals are fitted to FP-LMTO calculations of the volume dependence of band energies and band structures for several selected structures. Constant values are taken for the on-site energies, and the Born-Mayer pair potential is used for the repulsive term. Two approaches are compared for the total energy: the band model and the bond model. First applications are presented in the case of zirconium, where the difference between these models on phase stability results is particularly drastic. The bond model reproduces the stability of the hep phase and displays a good agreement with experiments for the elastic constants.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 321
Copyright
Copyright © Materials Research Society 1998

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References

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