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Publication: Atomic structure, Electronic States, and Stability of Icosahedral Quasicrystals

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Title Atomic structure, Electronic States, and Stability of Icosahedral Quasicrystals
Authors/Editors* E. S. Zijlstra and S. K. Bose
Where published* Materials Research Society Symposium Proceedings 805, LL4.3.1 (2004)
How published* None
Year* 2004
Volume 0
Number 0
Pages
Publisher
Keywords quasicrystals, ab initio electronic structure calculations
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Abstract
Several existing models of icosahedral quasicrystals (QCs) are improved upon and studied by ab initio electronic structure models. 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 Mossbauer 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.
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