The electronic structure of the CuAu II superlattice

Abstract

The electronic band structure of the CuAu II superlattice was calculated and compared with the electronic structure of CuAu I as well as with results from low-temperature specific heat experiments. One of the differences found in the present study between the density of states of CuAu II and that of CuAu I concerns the position of the dip in the density of states curve at the Fermi level. This explains the large difference between the electronic specific heat of CuAu II and that of CuAu I and yields excellent agreement with experimental low-temperature specific heat data. The electronic properties of different atomic layers were also studied. Calculated local densities of states show marked differences between successive atomic layers. In the atomic layer nearest to the antiphase boundary the Cu and Au d bands attain their lowest and highest locations respectively and the charge transfer from Cu to Au atom attains its maximum value.