Tight-Binding parameters for Iridium


Iridium (Ir)
Atomic Number 77
Atomic Weight 192.2
Room Temperature Structure fcc (A1)
Experimental Lattice Constant 7.26 Bohr
Calculated Lattice Constant 7.30 Bohr
Experimental Bulk Modulus 355 GPa
Calculated Bulk Modulus 389 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)  7.00   7.50 
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 (ir_par).


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