We have two parametrizations for Germanium with different bases, both using the new overlap parametrization. The static program will automatically use the correct form of the overlap. Otherwise, be sure to read the overlap notes to see the form of the overlap matrix elements.
sp basis, New overlap parametrization, Rcut = 12.5 a.u..
spd basis, New overlap parametrization, Rcut = 12.5 a.u..
For the functional form see Tight-Binding Hamiltonians for Carbon and Silicon, in Tight-Binding Approach to Computational Materials Science, P. E. A. Turchi, A. Gonis, and L. Columbo, eds., MRS Proceedings 491, 221 (Materials Research Society, Warrendale PA, 1998), and Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model Phys. Rev. B 62, 4477 (2000).
See ``Nonorthogonal tight-binding model for germanium'', Phys. Rev. B 66, 075212 (2002), for details of the Ge Hamiltonian.
If you strip off the header of this file to use with an old version of static, remember to put a negative sign on the first parameter. See the overlap notes for more information.
| Germanium (Ge) | |
| Atomic Number | 32 |
| Atomic Weight | 72.59 |
| Room Temperature Structure | diamond (A4) |
| Experimental Lattice Constant | 0.566 nm |
We fit the sp model tight-binding parameters to reproduce the results of first principles Linearized Augmented Plane Wave (LAPW) results for the following structures and ranges:
| Structure | Minimum Lattice Constant (Bohr) | Maximum Lattice Constant (Bohr) |
| diamond (A4) | 9.00 | 10.90 |
| simple cubic (Ah) | 4.60 | 5.20 |
| fcc (A1) | 7.60 | 8.20 |
| bcc (A2) | 6.00 | 6.60 |
Use of the parameters outside of these ranges may result in unphysical behavior.
Return to the tight-binding parameters periodic table