Tight-Binding Molecular Dynamics of Semiconductor Clusters and Crystals

Abstract

Since its introduction, the tight-binding molecular dynamics scheme has been found to be very useful in the treatment of covalent systems with tetrahedral coordination. [1] Tight-binding method is computationally efficient because it permits the use of different parametrization schemes for the construction of the Hamiltonian, while employing a minimal basis set. Harrison’s introduction of universal parameters[2] has made this an a priori theory where atoms are distinguished only by their valence energies and their covalent radii, which are transferable. Tight-binding molecular dynamics incorporating Green’s function methods have been successfully used to determine surface reconstruction, chemisorption sites and bond lengths, defect dynamics etc. for various semiconductor systems. [3, 4]