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Valence fluctuations and Kondo resonance in Co adatom on Cu.sub.2./sub.N/Cu(100) surface: DFT + ED study
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SYSNO ASEP 0549622 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Valence fluctuations and Kondo resonance in Co adatom on Cu2N/Cu(100) surface: DFT + ED study Author(s) Tchaplianka, Maxim (FZU-D) ORCID
Shick, Alexander (FZU-D) RID, ORCID
Lichtenstein, A.I. (DE)Number of authors 3 Article number 103037 Source Title New Journal of Physics. - : Institute of Physics Publishing - ISSN 1367-2630
Roč. 23, č. 10 (2021)Number of pages 12 s. Language eng - English Country GB - United Kingdom Keywords electron correlation effects ; spin - orbit coupling ; density functional theory ; STM ; XMCD Subject RIV BE - Theoretical Physics OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA18-06240S GA ČR - Czech Science Foundation (CSF) EF16_019/0000760 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support FZU-D - RVO:68378271 UT WOS 000711657100001 EID SCOPUS 85118916051 DOI 10.1088/1367-2630/ac2d71 Annotation We report density functional theory plus exact diagonalization of the multi-orbital Anderson impurity model calculations including the spin-orbit coupling for the Co adatom on the top of Cu2N/Cu(001) surface. It is found that experimentally observed zero-bias peak in differential conductance can occur for quasi-degenerate many-body solution representing a mixed valence state of the Co adatom with the non-integer d manifold occupation of 7.4. Estimated 5 meV inelastic step energy is in a quantitative agreement with the experimental scanning tunnelling spectroscopy value of 6 meV. We find the non-zero spin and orbital magnetic moments in the applied magnetic field, in a reasonable agreement with the x-ray magnetic circular dichroism data. The presence of large orbital magnetic moment was not considered in previous spin-only theoretical interpretations, and can unravel complexity of the physics behind the experimental spectra for Co and other adatoms on Cu2N/Cu(001) surface. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2022 Electronic address http://hdl.handle.net/11104/0325593
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