A method for calculating the electronic structure of surfaces, interfaces, quantum wells, and superlattices in the tight-binding (TB) theory is presented. This method fully takes advantage of the repeated layer structure of these systems. The TB equations in the repeated regions are solved in terms of the characteristic solutions, and the final problem is reduced to a small set of boundary equations. This approach applies to both the eigenvalue problem and Green’s functions with various boundary conditions. A one-dimensional model is used to display the mathematical structure. Several analytical results are derived to illustrate the application of the method. The theory is then extended to three dimensions with multiple orbitals. The possibility of using this method for a first-principles self-consistent calculation is also considered.

• Received 12 September 1988

DOI:https://doi.org/10.1103/PhysRevB.39.923