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Description of a migrating proton embedded in an electron gas

Abstract : The direct force on a migrating proton embedded in an electron gas is calculated by implementing recently derived theoretical expressions for this quantity. A self-consistent Kohn-Sham calculation of the scattering potential leads to a doubly populated bound state and a sign change of the direct charge at lower electron densities. A self-consistent calculation under the constraint of single occupancy leads to positive values for all densities. This result is supported by employing constrained model potentials as well. A special constraint on the screening of a proton, related to the strength of the dipolar backflow pattern around it, results in a fairly constant value around unity for the direct charge in the whole metallic density range. Results based on square-well model potentials with prefixed width and depth show a lowering of the direct charge as soon as a bound state is formed. An open question remains regarding the completeness of the formalism in view of the fact that no cancellation of the direct charge is found for a system with a bound state.
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https://hal-utt.archives-ouvertes.fr/hal-02860585
Contributor : Jean-Baptiste Vu Van <>
Submitted on : Monday, June 8, 2020 - 2:36:36 PM
Last modification on : Tuesday, June 9, 2020 - 3:33:05 AM

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Rémi Vincent, A Lodder, István Nagy, Pedro M. Echenique. Description of a migrating proton embedded in an electron gas. J. Phys.: Condens. Matter, 2008, 20, pp.285218 - 285225. ⟨10.1088/0953-8984/20/28/285218⟩. ⟨hal-02860585⟩

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