| Iron (Fe) | |
| Atomic Number | 26 |
| Atomic Weight | 55.847 |
| Room Temperature Structure | bcc (A2) |
| Experimental Lattice Constant | 5.43 Bohr |
| Calculated Lattice Constant | 5.12 Bohr |
| Experimental Bulk Modulus | 168 GPa |
| Calculated Bulk Modulus | 281 GPa |
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We now have parameter sets for both
These use the same hopping parameters for spin up, spin down, and the paramagnetic case.
For more information, see Physica B 296, 125 (2001).
Originally, we only provided parameters for the paramagnetic case. Using this restriction, the ground state is the hcp (A3) phase.
The tight-binding parameters were fit to first-principles spin restricted (spin up density = spin down on each atom) Augmented Plane Wave (APW) results over the following ranges:
| Structure | Minimum Lattice Constant (Bohr) | Maximum Lattice Constant (Bohr) |
| fcc (A1) | 6.10 | 6.70 |
| bcc (A2) | 5.00 | 5.40 |
| Reference | Phys. Rev. B 54, 4519-30 (1996) | |
Use of the parameters outside of these ranges may result in unphysical behavior.
Return to the tight-binding parameters periodic table
