Theoretical investigation into a long-period anti-phase structure of Au3Zn

Abstract

The present work deals with the effect of crystal structure on the electronic properties of Au3Zn alloys. At high temperatures this alloy has a one-dimensional long-period superstructure. We show that the total electronic density of states (DOS) at the Fermi level is reduced about 25% by the formation of the anti-phase domain (APD) structure. This has an effect on various physical properties since the DOS value at the Fermi level affects, for example, the electrical and thermal conductivity as well as specific heat of solid materials. The reduction of the DOS value at the Fermi level was found to be mainly caused by the d component of Au states and this reduction can be attributed to the splitting of the energy bands in the Gamma -X direction in the Brillouin zone. To understand better the physical mechanism behind the deformations of the total DOS we calculate the local partial DOS and electronic band structure of Au3Zn with and without the APD structure by using the LMTO method. The results obtained are briefly discussed in relation to some experiments, especially with spectroscopic methods.