Self interaction corrected density functional calculation of the core level binding energies for simple metals, Mg and Al

Mali, S. J. ; Sohoni, G. S. ; Kanhere, D. G. (1984) Self interaction corrected density functional calculation of the core level binding energies for simple metals, Mg and Al Solid State Communications, 51 (11). pp. 897-899. ISSN 0038-1098

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/003810...

Related URL: http://dx.doi.org/10.1016/0038-1098(84)91096-2

Abstract

The core level binding energies of simple metals, Mg and Al have been calculated by employing a single shot, add on self interaction correction proposed by Perdew and Norman. The correction applies to the eigenvalue of the single particle like Kohn-Sham equation. The calculations have been performed using atom in jellium model. The corrected eigenvalues show a marked improvement over the Kohn-Sham eigenvalues bringing them closed to the ΔSCF binding energies reported by Nieminen and Puska.

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