Tight-Binding parameters for Tantalum


Tantalum (Ta)
Atomic Number 73
Atomic Weight 180.948
Room Temperature Structure bcc (A2)
Experimental Lattice Constant 6.24 Bohr
Calculated Lattice Constant 6.24 Bohr
Experimental Bulk Modulus 200 GPa
Calculated Bulk Modulus 185 GPa

The tight-binding parameters were fit to first-principles Augmented Plane Wave (APW) results over the following ranges:

Structure Minimum Range Lattice Constant (Bohr) Maximum Range Lattice Constant (Bohr)
fcc (A1)  7.65   8.05 
bcc (A2)  5.70   6.40 
Reference Phys. Rev. B 54, 4519-30 (1996)

Use of the parameters outside of these ranges may result in unphysical behavior.

Get the parameters (ta_par).


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