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Register a new userRelevance of complete Coulomb interaction matrix for the Kondo problem: Co impurity on Cu(111)
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The electronic structure of a prototype Kondo system, a cobalt impurity in a copper host is calculated with accurate taking into account of correlation effects on the Co atom. Using the recently developed continuous-time QMC technique, it is possible to describe the Kondo resonance with a complete four-index Coulomb interaction matrix. This opens a way for completely first-principle calculations of the Kondo temperature. We have demonstrated that a standard practice of using a truncated Hubbard Hamiltonian to consider the Kondo physics can be quantitatively inadequate.
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Linear atomic chains containing a single Kondo atom, Co, and several nonmagnetic atoms, Cu, were assembled atom by atom on Cu(111) with the tip of a scanning tunneling microscope. The resulting one-dimensional wires, Cu$_m$CoCu$_n$ ($0leq m, nleq 5$), exhibit a rich evolution of the single-Co Kondo effect with the variation of $m$ and $n$, as inferred from changes in the line shape of the Abrikosov-Suhl-Kondo resonance. The most striking result is the quenching of the resonance in CuCoCu$_2$ and Cu$_2$CoCu$_2$ clusters. State-of-the-art first-principles calculations were performed to unravel possible microscopic origins of the remarkable experimental observations.
Using a numerically exact first-principles many-body approach, we revisit the prototypical Kondo case of a cobalt impurity on copper. Even though this is considered a well understood example of the Kondo effect, we reveal an unexpectedly strong dependence of the screening properties on the parametrization of the local Coulomb tensor. As a consequence, the Kondo temperature can vary by orders of magnitude depending on the complexity of the parametrization of the electron-electron interaction. Further, we challenge the established picture of a spin-$1$ moment involving two cobalt $d$-orbitals only, as orbital-mixing interaction terms boost the contribution of the remainder of the $d$-shell.
We present angle-resolved photoemission data from Cu(111). Using a focused 6 eV continuous wave laser for photo-excitation, we achieve a high effective momentum resolution enabling the first detection of the Rashba spin splitting in the Shockley surface state on Cu(111). The magnitude of the spin-splitting of Delta k ~ 0.006 A^-1 is surprisingly large and exceeds values predicted for the analogous surface state on Ag(111) but is reproduced by first principles calculations. We further resolve a kink in the dispersion which we attribute to electron-phonon coupling.
We analyze the conduction bands of the one dimensional noble-metal chains that contain a Co magnetic impurity by means of ab initio calculations. We compare the results obtained for Cu and Ag pure chains, as well as O doped Cu, Ag and Au chains with those previously found for Au pure chains. We find similar results in the case of Cu and Au hosts, whereas for Ag chains a different behavior is obtained. Differences and similarities among the different systems are analyzed by comparing the electronic structure of the three noble-metal hosts. The d-orbitals of Cu chains at the Fermi level have the same symmetry as in the case of Au chains. These orbitals hybridize with the corresponding ones of the Co impurity, giving rise to the possibility of exhibiting a two-channel Kondo physics.
We present an extensive study of the two-impurity Kondo problem for spin-1 adatoms on square lattice using an exact canonical transformation to map the problem onto an effective one-dimensional system that can be numerically solved using the density matrix renormalization group method. We provide a simple intuitive picture and identify the different regimes, depending on the distance between the two impurities, Kondo coupling $J_K$, longitudinal anisotropy $D$, and transverse anisotropy $E$. In the isotropic case, two impurities on opposite(same) sublattices have a singlet(triplet) ground state. However, the energy difference between the triplet ground state and the singlet excited state is very small and we expect an effectively four-fold degenerate ground state, i.e., two decoupled impurities. For large enough $J_K$ the impurities are practically uncorrelated forming two independent underscreened states with the conduction electrons, a clear non-perturbative effect. When the impurities are entangled in an RKKY-like state, Kondo correlations persists and the two effects coexist: the impurities are underscreened, and the dangling spin-$1/2$ degrees of freedom are responsible for the inter-impurity entanglement. We analyze the effects of magnetic anisotropy in the development of quasi-classical correlations.
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