Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

Saunderson, Tom G.; Annett, James F.; Csire, Gábor; Gradhand, Martin

doi:10.1103/physrevb.105.014424

Cited by 9 publications

(10 citation statements)

References 35 publications

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“…Within this methodology, we were able to characterize multiple Shiba states and showed that the splitting of Shiba states from ferromagnetic Mn dimers quantitatively agrees with experimental data from [34]. The first-principles study in [33] differs from the recent study using a similar first-principles approach [35], where quasiparticle excitations were studied for single magnetic impurities embedded deeply inside three-dimensional bulk Pb without SOC.…”

Section: Introductionmentioning

confidence: 54%

Effects of strong spin-orbit coupling on Shiba states from magnetic adatoms using first-principles theory

et al. 2023

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Magnetic impurities at surfaces of superconductors can induce bound states referred to as Yu-Shiba-Rusinov states (i.e., Shiba states) within superconducting (SC) gaps. For superconductors with strong spin-orbit coupling (SOC), Shiba states arising from even single magnetic adatoms are too complex to be fully understood using effective models alone because SOC cannot be treated perturbatively and multiple orbitals are strongly mixed with spin projections. Here we investigate Shiba states of single magnetic adatoms at the surface of strongly spin-orbit coupled SC Pb, by solving the fully relativistic Dirac-Bogoliubov-de Gennes equations using multiple scattering Green's function methods. For Fe and Co adatoms on Pb(110), we show that the Shiba states are better characterized by total angular momentum, $J$, and its projections on the $z$ axis, $m_J$. As a hallmark of the SOC effect, the Shiba states show a strong dependence of the orientation of the adatom moment. As the orientation of the Fe/Co moment changes, the deepest Shiba states merge at zero energy. This zero-energy state disappears with an additional non-magnetic adatom next to the magnetic adatom, although the other Shiba states unchange. For a Mn adatom on Pb, our Shiba states overall agree with experiments. The characteristics of our Shiba states are also observed with the similar energies and characters in the experiments. The deepest Shiba states that we compute, however, do not appear as close to the Fermi level as the experimental data. It would be interesting to compute the Shiba states with continuously varying vertical distances of the Mn adatom from the surface or with varying the charge state of the adatom, and to calculate the spatial dependence of the spectral density. Our findings will be also useful for understanding of Shiba states for dimers and longer spin chains on the Pb surface considering noncollinear magnetic structures in them.

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Section: Introductionmentioning

confidence: 54%

Effects of strong spin-orbit coupling on Shiba states from magnetic adatoms using first-principles theory

et al. 2023

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“…SOC induces splittings on top of the prevailing crystal field splitting in e g and t 2g states, typically present in fcc crystal structures. 21 The SOC-induced splitting is particularly pronounced in the majority spin channel of Fe impurities, as highlighted by the black arrows. Moreover, it is well-known that SOC also induces orbital magnetic moments.…”

Section: Soc-induced Splitting Of Yu-shiba-rusinov Statesmentioning

confidence: 99%

“…It was successfully used to study conventional s-wave superconductors, [10][11][12][13] heterostructures of s-wave superconductors and nonsuperconductors, [14][15][16][17][18] or impurities embedded into superconductors. [19][20][21][22] In this work we focus on recent developments in the KS-BdG method using the parameter-based approach. This was combined with the Korringa-Kohn-Rostoker Green function formalism (KKR) based on multiplescattering theory, 23 founded on the seminal work of Suvasini et al 24 Recently, the KS-BdG approach was also implemented into the open-source JuKKR code, 25 that allows a full-potential relativistic description of complex materials.…”

Section: Introductionmentioning

confidence: 99%

Density-functional description of materials for topological qubits and superconducting spintronics

Rüßmann,

Antognini Silva,

Hemmati

et al. 2023

Spintronics XVI

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Interfacing superconductors with magnetic or topological materials offers a playground where novel phenomena like topological superconductivity, Majorana zero modes, or superconducting spintronics are emerging. In this work, we discuss recent developments in the Kohn-Sham Bogoliubov-de Gennes method, which allows to perform material-specific simulations of complex superconducting heterostructures on the basis of density functional theory. As a model system we study magnetically-doped Pb. In our analysis we focus on the interplay of magnetism and superconductivity. This combination leads to Yu-Shiba-Rusinov (YSR) in-gap bound states at magnetic defects and the breakdown of superconductivity at larger impurity concentrations. Moreover, the influence of spin-orbit coupling and on orbital splitting of YSR states as well as the appearance of a triplet component in the order parameter is discussed. These effects can be exploited in S/F/S-type devices (S=superconductor, F=ferromagnet) in the field of superconducting spintronics.

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“…One can therefore expect that strong coupling to a photon or phonon can also open additional channels for the emergence of YSR states. This could be used to control multi-channel YSR physics, which can arise in undriven systems due to exchange scattering in different orbital channels [3,[41][42][43][44][45], due to spin-orbit coupling [11,46] or from two bands in a superconductor [47].…”

mentioning

confidence: 99%

“…In this work, we show that a bosonic mode can activate an additional exchange scattering channel for a magnetic impurity embedded in a superconductor, and investigate its impact on the YSR states. For the coupling in an initial s-wave channel, present for transition metal impurities [45], the boson-assisted tunnelling involves conduction band states of pwave symmetry, and therefore corresponds to a distinct conduction band channel in the presence of inversion symmetry. As a consequence, an additional and independent pair of YSR states with p-wave symmetry appears.…”

mentioning

confidence: 99%

Control of Yu-Shiba-Rusinov States through a Bosonic Mode

Müller¹,

Eckstein²,

Kusminskiy³

2022

Preprint

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We investigate the impact of a bosonic degree of freedom on Yu-Shiba-Rusinov (YSR) states emerging from a magnetic impurity in a conventional superconductor. Starting from the Anderson impurity model, we predict that an additional p-wave conduction band channel opens up if a bosonic mode is coupled to the tunnelling between impurity and host, which implies an additional pair of odd-parity YSR states. The bosonic mode can be a vibrational mode or the electromagnetic field in a cavity. The exchange couplings in the two channels depend sensitively on the state of the bosonic mode (ground state, few quanta or classically driven Floquet state), which opens possibilities for phononics or photonics control of such systems, with a rich variety of ground and excited states.

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Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

Cited by 9 publications

References 35 publications

Effects of strong spin-orbit coupling on Shiba states from magnetic adatoms using first-principles theory

Effects of strong spin-orbit coupling on Shiba states from magnetic adatoms using first-principles theory

Density-functional description of materials for topological qubits and superconducting spintronics

Control of Yu-Shiba-Rusinov States through a Bosonic Mode

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