Xα approach to the atom in jellium model

Mali, S. J. ; Singh, Vijay A. ; Kanhere, D. G. (1988) Xα approach to the atom in jellium model Solid State Communications, 66 (11). pp. 1189-1190. ISSN 0038-1098

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Official URL: http://dx.doi.org/10.1016/0038-1098(88)91131-3

Related URL: http://dx.doi.org/10.1016/0038-1098(88)91131-3


We employ the Xα approach to exchange and correlation (vxc[ρ]) to monitor: (i) the core level binding energies (ii) the variation of the statistical total energy with α, e.g. (ωEstat(α)/ωα) for a variety of metallic systems (Be, Mg, Al, Si and Ga). We have worked within the atom-in-jellium-vacancy model. The core level binding energies are systematically over-estimated over the experimental values. The numerical values of ωEstat(α)/ωα are not in agreement with the atomic calculations of Schwarz [2]. However, the correlation with the atomic number Z, is similar in both cases.

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