Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
Abstract
We calculate the electronic states in volume for GaAs and AlAs in Zinc-Blenda structure using the Tight-
Binding (TB) method. The TB Hamiltonian was constructed using a base of s, p and s∗ orbitals. The
s∗ orbitals represent excited states with equal symmetry as the s orbitals. Carrying out the numerical
diagonalization of the Hamiltonian, the dispersion relationships were determined for some directions of
high symmetry of the first Brillouin zone (FBZ), obtaining a direct gap of 1.54 eV for GaAs and an indirect
gap of 2.26 eV for AlAs. The total (DOS) and partial state densities indicate the presence of s orbitals in
the lower part of the valence band (BV), p orbitals in the upper part of the BV and in the lower part of the
conduction band (BC), and s∗ orbitals on top of BC. Our results agree quite well with other experimental
and theoretical reports.
Keywords
Tight-Binding, dispersion relations, density of states.
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