Tight-Binding parameters for Gold

Gold (Au) Atomic Number 79 Atomic Weight 169.967 Room Temperature Structure fcc (A1) Experimental Lattice Constant 7.71 Bohr Calculated Lattice Constant 7.67 Bohr Experimental Bulk Modulus 173 GPa Calculated Bulk Modulus 187 GPa

There are two sets of parameters available for gold.

• The first set of 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)	7.30	8.10
  bcc (A2)	5.80	6.20
  Reference	Phys. Rev. B 54, 4519-30 (1996)

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

  Get the original parameters (au_par).  

• A newer, as yet unpublished, set of gold parameters has also been developed. These parameters were fit to Linearized Augmented Plane Wave calculations using the Perdew-Wang 1991 LDA parametrization. The following phases were fit:
  

  Structure	Minimum Range Lattice Constant (Bohr)	Maximum Range Lattice Constant (Bohr)
  fcc (A1)	4.93	8.04
  bcc (A2)	4.30	6.38
  simple cubic (Ah)	3.68	5.43
  Reference	unpublished

  
  In addition, the atomic energy was included in order to reproduce the LDA cohesive energy.

  These parameters are subject to change without warning!

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

  Get the new parameters (au_par_99).