Abstract
The linear muffin-tin orbitals (LMTO) method is used to perform self-consistent electronic structure calculations of Ni xZr 1−x glasses for x = 36 and 59. A glass is simulated by a 39-atom cluster with periodic boundary conditions. The atoms are randomly packed and then relaxed with Lennard-Jones potentials. The calculated radial distribution functions are compared with the available experimental data. The computed electronic structure is compared with photoemission data and experimental results for the density of states at the Fermi level. The calculated results are in good overall agreement with experimental data.
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