Spin-orbit coupling and Kondo resonance in the Co adatom on the Cu(100) surface: DFT plus exact diagonalization study

0566472 - FZÚ 2023 RIV US eng J - Journal Article
Shick, Alexander - Tchaplianka, Maxim - Lichtenstein, A.I.
Spin-orbit coupling and Kondo resonance in the Co adatom on the Cu(100) surface: DFT plus exact diagonalization study.
Physical Review B. Roč. 106, č. 24 (2022), č. článku 245115. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GA21-09766S; GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : Kondo effect * strongly correlated systems * surfaces * density functional calculations * exact diagonalization
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.106.245115

We report density functional theory plus exact diagonalization of the multiorbital Anderson impurity model calculations for the Co adatom on the top of a Cu(001) surface. For the Co atom d-shell occupation nd ≈ 8, a singlet many-body ground state and Kondo resonance are found, when the spin-orbit coupling is included in the calculations. The differential conductance is evaluated in good agreement with the scanning tunneling microscopy measurements. The results illustrate the essential role which the spin-orbit coupling is playing in the formation of a Kondo singlet for the multiorbital impurity in low dimensions.
Permanent Link: https://hdl.handle.net/11104/0337806