ABSTRACT

In this chapter, we shall discuss how to calculate the electronic structure of disordered alloys. Disordered alloys such as bronze (CuZn) have been known to mankind for ages and form an important class of materials. These materials do not have translational symmetry; therefore, Bloch’s theorem is not applicable to them. Thus, the methods of electronic structure calculations that were developed for ordered materials are, in general, not applicable to such materials. In a limited way, one can use supercell geometry to handle nonperiodic systems, as discussed in Chapter 6, but it is very expensive. The methods that we shall discuss are more cost-effective and general.