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Title: Ab initio study of the electron-phonon coupling at the Cr(001) surface
Authors: Peters, L.
Rudenko, A. N.
Katsnelson, M. I.
Issue Date: 2018
Publisher: American Physical Society
Citation: Peters L. Ab initio study of the electron-phonon coupling at the Cr(001) surface / L. Peters, A. N. Rudenko, M. I. Katsnelson. — DOI 10.1103/PhysRevB.97.165438 // Physical Review B. — 2018. — Vol. 97. — Iss. 16. — 165438.
Abstract: It is experimentally well established that the Cr(001) surface exhibits a sharp resonance around the Fermi level. However, there is no consensus about its physical origin. It is proposed to be either due to a single particle dz2 surface state renormalized by electron-phonon coupling or the orbital Kondo effect involving the degenerate dxz/dyz states. In this paper we examine the electron-phonon coupling of the Cr(001) surface by means of ab-initio calculations in the form of density functional perturbation theory. More precisely, the electron-phonon mass-enhancement factor of the surface layer is investigated for the 3d states. For the majority and minority spin dz2 surface states we find values of 0.19 and 0.16. We show that these calculated electron-phonon mass-enhancement factors are not in agreement with the experimental data even if we use realistic values for the temperature range and surface Debye frequency for the fit of the experimental data. More precisely, then experimentally an electron-phonon mass-enhancement factor of 0.70±0.10 is obtained, which is not in agreement with our calculated values of 0.19 and 0.16. Our findings suggest that the experimentally observed resonance at the Cr(001) surface is not due to electron-phonon effects but due to electron-electron correlation effects. © 2018 American Physical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85046864358
PURE ID: 7278778
ISSN: 24699950
DOI: 10.1103/PhysRevB.97.165438
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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