
Application of a tight-binding total-energy method for FeAl
The Naval Research Laboratory tight-binding (TB) method accurately describes the electronic and mechanical properties of many elemental systems, including semiconductors, simple metals, and transition metals. We report an extension of the method to an intermetallic compound, FexAl1-x. We found a set of non-orthogonal TB parameters which reproduced the electronic structure and total energy versus volume of a set of first-principles linearized augmented-plane-wave (LAPW) calculations for the B1 (NaCl), B2 (CsCl), D03 (Fe3Al), Clb (MoSi2), and B32 (NaTl) structures. Structural properties, such as lattice constants and bulk moduli, and electronic properties, such as the densities of states and energy bands, are reproduced well. In addition, quantities that were not fitted, such as elastic constants, are found to be in very good agreement with independent LAPW calculations.
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- Fluids & Plasmas
- 5104 Condensed matter physics
- 4018 Nanotechnology
- 4016 Materials engineering
- 1007 Nanotechnology
- 0912 Materials Engineering
- 0204 Condensed Matter Physics
Citation

Published In
DOI
ISSN
Publication Date
Volume
Issue
Start / End Page
Related Subject Headings
- Fluids & Plasmas
- 5104 Condensed matter physics
- 4018 Nanotechnology
- 4016 Materials engineering
- 1007 Nanotechnology
- 0912 Materials Engineering
- 0204 Condensed Matter Physics