THEORETICAL INVESTIGATION INTO A LONG-PERIOD ANTIPHASE STRUCTURE OF AU3ZN

The present work deals with the effect of crystal structure on the ele ctronic properties of Au3Zn alloys. At high temperatures this alloy ha s a one-dimensional long-period superstructure. We show that the total electronic density of states (DOS) at the Fermi level is reduced abou t 25% by the formation of the anti-phase domain (APD) structure. This has an effect on various physical properties since the DOS value at th e Fermi level affects, for example, the electrical and thermal conduct ivity as well as specific heat of solid materials. The reduction of th e 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 spl itting of the energy bands in the Gamma-X direction in the Brillouin z one. To understand better the physical mechanism behind the deformatio ns of the total DOS we calculate the local partial DOS and electronic band structure of Au3Zn with and without the APD structure by using th e LMTO method. The results obtained are briefly discussed in relation to some experiments, especially with spectroscopic methods.