Coherent Potential Approximation Within the Exact Muffin-Tin Orbitals Theory

Abstract

An implementation of the coherent potential approximation (CPA) is carried out within the frameworks of the exact muffin-tin orbitals (EMTO) theory. During the self-consistent iterations the Poisson equation is solved using the spherical cell approximation, and the charge transfer between alloy components is treated within the screened impurity model. The total energy is calculated using the full charge density (FCD) technique. The FCD-EMTO-CPA method is suitable for accurate determination of the electronic structure and total energy of completely random alloys with a substitutional disorder on any kind of underlying crystal lattice. The accuracy of the method is demonstrated through test calculations performed on face centered cubic (f cc), body centered cubic (bcc), and hexagonal close packed (hcp) Cu-Zn binary alloys.