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

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

doi:10.48550/arxiv.2107.00237

Cited by 2 publications

(2 citation statements)

References 30 publications

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“…Almost twenty years ago, the embedded cluster method (ECM) has been employed with the MST to describe finite magnetic clusters of atoms in the normal state [15]. Recently, the nonrelativistic BdG-MST and the ECM have been combined and used to study bulk impurity-superconductor systems [16].…”

Section: Introductionmentioning

confidence: 99%

Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

et al. 2021

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We present a fully relativistic first-principles-based theoretical approach for the calculation of the spectral properties of magnetic impurities on the surface of a superconducting substrate, providing a material specific framework for the investigation of the Yu-Shiba-Rusinov (YSR) states. By using a suitable orbital decomposition of the local densities of states we discuss in great detail the formation of the YSR states for an Mn adatom and for two kinds of Mn dimers placed on the Nb(110) surface and compare our results to recent experimental findings. In the case of the adatom we find that the spin-orbit coupling slightly shifts some of the YSR peaks and also the local spin polarization on the Nb atoms has marginal effects on their positions. Moreover, by scaling the exchange field on the Mn site we could explain the lack of the d x 2 −y 2 -like YSR state in the spectrum. While our results for a close packed ferromagnetic dimer are in satisfactory agreement with the experimentally observed splitting of the YSR states, in the case of an antiferromagnetic dimer we find that the spin-orbit coupling is not sufficiently large to explain the splitting of the YSR states seen in the experiment. Changing the relative orientation of the magnetic moments in this dimer induces splitting of the YSR states and also shifts their energy, leading even to the formation of a zero bias peak in the case of the deepest YSR state.

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Section: Introductionmentioning

confidence: 99%

Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

et al. 2021

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“…Almost twenty years ago, the Embedded Cluster Method (ECM) has been employed with the MST to describe finite magnetic clusters of atoms in the normal state 12 . Recently, the non-relativistic BdG-MST and the ECM have been combined and used to study bulk impurity-superconductor systems 18 .…”

Section: Introductionmentioning

confidence: 99%

Relativistic first principles theory of Yu--Shiba--Rusinov states applied to an Mn adatom and Mn dimers on Nb(110)

Nyári,

Lászlóffy,

Szunyogh

et al. 2021

Preprint

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We present a fully relativistic first principles based theoretical approach for the calculation of the spectral properties of magnetic impurities on the surface of a superconducting substrate, providing a material specific framework for the investigation of the Yu-Shiba-Rusinov (YSR) states. By using a suitable orbital decomposition of the local densities of states we discuss in great details the formation of the YSR states for an Mn adatom and for two kinds of Mn dimers placed on the Nb(110) surface and compare our results to recent experimental findings. In case of the adatom we find that the spin-orbit coupling slightly shifts some of the YSR peaks and also the local spin-polarization on the Nb atoms have marginal effects to the their positions. Moreover, by scaling the exchange field on the Mn site we could explain the lack of the d x 2 −y 2 -like YSR state in the spectrum. While our results for a close packed ferromagnetic dimer are in satisfactory agreement with the experimentally observed splitting of the YSR states, in case of an antiferromagnetic dimer we find that the spin-orbit coupling is not sufficiently large to explain the splitting of the YSR states seen in the experiment. Changing the relative orientation of the magnetic moments in this dimer induces splitting of the YSR states and also shifts their energy, leading even to the formation of a zero bias peak in case of the deepest YSR state.

show abstract

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

Cited by 2 publications

References 30 publications

Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

Relativistic first principles theory of Yu--Shiba--Rusinov states applied to an Mn adatom and Mn dimers on Nb(110)

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