Abstract
The electronic structure of amorphous CuxZr1-x (x=0.65, 0.50 and 0.35) alloys is calculated for realistic, structurally relaxed models by using the linear muffin-tin orbital method in the atomic sphere approximation and the recursion method. The orbitals of the Cu 3d and 4s and the Zr 4d and 5s electrons are included in the calculation and the electronic charge density is determined self-consistently. The hybridised mixing between the Cu 3d and Zr 4d states can be seen and the calculated density of states agrees well with the observed XPS and UPS data. The observed change of the Zr-Zr distance depending on the Cu contents is attributed to charge transfer into the Zr 4d band.
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