The paper Applications of
a new tight-binding total energy method for transition and noble
metals: Elastic constants, vacancies, and surfaces of monatomic
metals [Phys. Rev. B
We have determined tight-binding parameters for aluminum, gallium, indium, carbon, silicon, and lead. Note that for Carbon and Silicon there has been a slight change in the form of the overlap parameters.
There are now several programs available which allow you to use these parameters to determine total energies, electronic structure, and to do molecular dynamics. See the DoD-Parallel Tight-Binding Molecular Dynamics Home Page.
Doing calculations of crystalline total energies with our tight-binding parameters? Pre-defined K-point meshes for several common lattices are now available.
The form of the tight-binding
parameters has been changed slightly so that the parameters may be
used with all of the DoD-Tight-Binding
programs. The actual values of the parameters have not been
changed. See the parametrization notes for
more details.
Periodic Table in Table Format
1A 2A 3B 4B 5B 6B 7B 8 1B 2B 3A 4A 5A 6A 7A NG H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Rf Ha * La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu ** Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
These parameters were developed as part of the DoD-Parallel Tight-Binding Molecular Dynamics program of the Common HPC Software Support Initiative (CHSSI).
This page created by: Michael J. Mehl. Questions and comments (Privacy Advisory) are welcome. Please report any problems with these parameters.
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