Tight-Binding parameters for Niobium

Niobium (Nb) Atomic Number 41 Atomic Weight 92.906 Room Temperature Structure bcc (A2) Experimental Lattice Constant 6.24 Bohr Calculated Lattice Constant 6.14 Bohr Experimental Bulk Modulus 170 GPa Calculated Bulk Modulus 187 GPa

The tight-binding parameters were fit to first-principles Linearized Augmented Plane Wave (LAPW) results over the following ranges. Use of the parameters outside of these ranges may result in unphysical behavior.

We now have a new set of LAPW results, fit with a shorter cutoff (12.5 Bohr) over a wider range of structures, but still using the Linearized Augmented Plane Wave (LAPW) method. Again, use of these parameters outside of these ranges may result in unphysical behavior.