Improved Tight Binding Parametrization for the Simulation of Stacking Faults in Aluminium

Details Improved Tight Binding Parametrization for the Simulation of Stacking Faults in Aluminium Improved Tight Binding Parametrization for the Simulation of Stacking Faults in Aluminium

2003-03-04

arxiv.org/abs/cond-mat/0303060v1

Physics

Condensed Matter

Materials Science

4 pages, 3 figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.68.012105

We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT) calculations. This is performed using a global optimization algorithm paying particular attention to reproducing the correct order of the angular symmetries of the tight binding fcc and bcc bandstructure. The resulting parameterization is found to better predict the hcp phase and both the stable and unstable planar stacking fault defect energies.

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