First-Principles Calculations of Structural and Electronic Properties of Au-Cu Alloys

This article studies the effect of Au:Cu ratios on the structural properties, electronic structures, and the formation of Au-Cu bulk alloys using density functional calculations. The structural properties are determined by the lattice constants (a, b, c), the crystal systems, and the total energy of the unit cells (Etot). The electronic structures are discussed through band structures, projected density of states (PDOS), and the total density of states (DOS) of materials. The obtained results show, there is an influence of the pseudo-field on the lattice constants of Au, Cu. In which, with the LDA-PWC pseudo-field, the result a = b = c = 4.0910 A with Au, a = b = c = 3.5710 A with Cu, results consistent with the experimental results. When increases concentration of Cu impurity in Au , resulting in the lattice constant of Au: Cu alloy decreases from a = b = c = 4.0910 A to 3.5710 A, the total energy of the cell decreases from Etot = -22952 eV to Etot = -24124 eV, an increase in the electronic density leads to an increase in the conductivity of the Au: Cu alloy. With the obtained results will serve as the basis for future experimental studies.