Tight-Binding parameters for Yttrium


Yttrium (Y)
Atomic Number 39
Atomic Weight 88.908
Room Temperature Structure hcp (A3)
Experimental Lattice Constant a 6.90 Bohr
Calculated Lattice Constant a 6.79 Bohr
Experimental Lattice Constant c 10.83 Bohr
Calculated Lattice Constant c 10.11 Bohr
Experimental Bulk Modulus 37 GPa
Calculated Bulk Modulus 46 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)  9.00   9.50 
bcc (A2)  7.10   7.60 
Reference Phys. Rev. B 54, 4519-30 (1996)

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

Get the parameters (y_par).


Return to the tight-binding parameters periodic table