Tight-Binding parameters for the Elements

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 54, 4519-30 (1996)], by Michael J. Mehl and Dimitrios A. Papaconstantopoulos and other papers demonstrate a method for obtaining tight-binding parameters which accurately reproduce the equations of state, elastic constants, vacancy formation energies, phonon frequencies, and surface energies for the elements highlighted in this periodic table. Check our parametrization notes and references for information on how to use these 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.

Publications using our Tight-Binding programs

	Click on the button above to find the available binary compound parameter sets

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