Tight-Binding parameters for Scandium


Scandium (Sc)
Atomic Number 21
Atomic Weight 44.956
Room Temperature Structure hcp (A3)
Room Temperature Lattice Constant a 0.331 nm
Room Temperature Lattice Constant c 0.527 nm

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

Structure Minimum Lattice Constant (Bohr) Maximum Lattice Constant (Bohr)
fcc (A1)  8.29   8.69 
bcc (A2)  6.40   7.00 
Reference Phys. Rev. B 54, 4519-30 (1996)

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

Get the parameters (sc_par).


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