EMBEDDED MOLECULAR CLUSTER APPROACH TO THE ELECTRONIC STRUCTURE OF AMORPHOUS AND LIQUID METALS

B. Delley, D. E. Ellis, A. J. Freeman
1980 Le Journal de Physique Colloques  
In this approach to the electronic structure of amorphous and liquid metals, we represent the system by molecular clusters which are embedded in an external potential chosen as a suitable representation of the rest of the system. We have determined the electronic structure of a number of Cu, Zr and Cu-Zr clusters using the self-consistent discrete variational-LCAO approach within local density functional theory. Effects due to deviations from perfect crystalline symmetry are analyzed. Total
more » ... analyzed. Total densities of states used to interpret observed photo-electron spectra are found to show good agreement. Core level shifts and the concentration of conduction electrons are determined. Results are compared with predictions of the Nagel and Tauc theory and with the pseudopotential theory of stability.
doi:10.1051/jphyscol:19808109 fatcat:mru4t6vxtbcjvixq2eqg24kq7q