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Atomic structure, Electronic States, and Stability of Icosahedral Quasicrystals

Published online by Cambridge University Press:  01 February 2011

Eeuwe S. Zijlstra  and
Shyamal K. Bose
Eeuwe S. Zijlstra
Affiliation:
Department of Physics, Brock University, St. Catharines, Ontario L2S 3A1, Canada
Shyamal K. Bose
Affiliation:
Department of Physics, Brock University, St. Catharines, Ontario L2S 3A1, Canada
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Abstract

Several existing models of icosahedral quasicrystals (QCs) are improved upon and studied by ab initio electronic structure methods. The following approach is used to optimize the models: 1) interchange of atoms in the existing (skeletal) models based on available knowledge of the local atomic environments, and 2) subsequent relaxation of the atomic positions using forces determined via first principles density functional methods. After minimizing the total energy, we investigate the ground state, and compare calculated results with available photo-emission spectroscopy (PES) and Mössbauer spectroscopy data. Significant improvement with respect to the starting (skeletal) model is achieved in several cases. We also examine the validity of the concept of negative valences of the transition metal atoms in QCs as advanced by Friedel.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 805: Symposium LL – Quasicrystals , 2003 , LL4.3
Copyright
Copyright © Materials Research Society 2004

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References

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