Tight-Binding parameters for Rhenium


Rhenium (Re)
Atomic Number 75
Atomic Weight 186.2
Room Temperature Structure hcp (A3)
Experimental Lattice Constant a 5.22 Bohr
Calculated Lattice Constant a 5.26 Bohr
Experimental Lattice Constant c 8.43 Bohr
Calculated Lattice Constant c 8.30 Bohr
Experimental Bulk Modulus 372 GPa
Calculated Bulk Modulus 371 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)  7.15   7.55 
bcc (A2)  5.60   6.00 
Reference Phys. Rev. B 54, 4519-30 (1996)

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

Get the parameters (re_par).


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