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Description of a migrating proton embedded in an electron gas

AutorVincent, Rémi; Lodder, Adri; Nagy, Istvan; Echenique, Pedro M.
Palabras claveMigrating protons
Electron gas
Scattering potential
Doubly populated bound states
Single occupancy
Dipolar backflow patterns
Self-consistent potential
Fecha de publicación24-jun-2008
EditorInstitute of Physics Publishing
CitaciónJ. Phys.: Condens. Matter 20, 285218 (2008)
ResumenThe 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.
Descripción7 pages, 7 figures.-- Printed version published on Jul 16, 2008.
Versión del editorhttp://dx.doi.org/10.1088/0953-8984/20/28/285218
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