Tight-Binding parameters for Chromium


Chromium (Cr)
Atomic Number 24
Atomic Weight 51.996
Room Temperature Structure hcp (A3)
Room Temperature Lattice Constant a 0.251 nm
Room Temperature Lattice Constant c 0.407 nm

Note that Chromium is an anti-ferromagnet, but here we only provide parameters for the paramagnetic case:

The tight-binding parameters were fit to first-principles spin restricted (spin up density = spin down on each atom) Augmented Plane Wave (APW) results over the following ranges:

Structure Minimum Lattice Constant (Bohr) Maximum Lattice Constant (Bohr)
fcc (A1)  6.50   7.00 
bcc (A2)  5.10   5.50 
Reference Phys. Rev. B 54, 4519-30 (1996)

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

Get the parameters (cr_par).


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