R. Laihia et al., THEORETICAL INVESTIGATION INTO A LONG-PERIOD ANTIPHASE STRUCTURE OF AU3ZN, Journal of physics. Condensed matter, 7(28), 1995, pp. 5521-5527
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.