We have two parametrizations for Palladium, characterized by the cutoff radius:
Using the smaller cutoff will increase the speed of the calculations, as the Hamiltonian will be constructed more rapidly.
For either parametrization:
| Palladium (Pd) | |
| Atomic Number | 46 |
| Atomic Weight | 106.4 |
| Room Temperature Structure | fcc (A1) |
| Experimental Lattice Constant | 7.35 Bohr |
| Calculated Lattice Constant | 7.28 Bohr |
| Experimental Bulk Modulus | 181 GPa |
| Calculated Bulk Modulus | 212 GPa |
The tight-binding parameters were fit to first-principles Linearized Augmented Plane Wave (LAPW) results over the following ranges:
| Structure | Minimum Range Lattice Constant (Bohr) | Maximum Range Lattice Constant (Bohr) |
| fcc (A1) | 6.90 | 7.45 |
| bcc (A2) | 5.55 | 5.95 |
| Reference | Phys. Rev. B 54, 4519-30 (1996) | |
Use of the parameters outside of these ranges may result in unphysical behavior.