Description of the Physical Properties of Metals and Alloys (in Bulk and Surfaces) using Pseudopotentials

For some time we have been studying the use of local pseudopotentials to calculate, using both perturbative and non-perturbative methods, the properties of simple metal clusters, surfaces and solids [1,2,3]. A new local pseudopotential, based on solid-state properties (contrary to the usual non-local norm-conserving pseudopotential construction from an atomic reference state) was proposed [1]. We plan to further extend the study of the applicability of this pseudopotential to condensed-matter systems. Its application to surface studies in first-order perturbation theory was already attempted [3]. To go to second order of perturbation theory a consistent formulation is needed. We plan to develop such a theory. Another possibly fruitful use of a local pseudopotential such as this one is an universal perturbative description of the mechanical properties of simple metal alloys. A study of an universal form (i.e., one dependent only on the valence and average valence electron density) of the pseudopotential that allows, for example, to draw an universal phase diagram for simple metal alloys is already under way.

References :

[1] C. Fiolhais, J. P. Perdew, S. Q. Armster, J. M. MacLaren, M. Brajczewska, Dominant density parameters and local pseudopotentials for simple metals. Phys Rev. B51 (1995) 14001; 53 (1996) 13193 (erratum)

[2] F. Nogueira, C. Fiolhais, J. He, J. P. Perdew, A. Rubio, Transferability of a local pseudopotential based on solid-state electron density. J. Phys.: Cond. Matter 8 (1996) 287.

[3] C. Fiolhais, F. Nogueira, C. Henriques, Prog. Surf. Sci. 53 (1996) 315

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