Relativistic electronic structure of metal surfaces: first-principles calculation

Chulkov, Eugene V.; Koroteev, Yu. M.; Silkin, Viatcheslav M.

doi:10.1016/0039-6028(91)90116-a

Cited by 5 publications

(4 citation statements)

References 17 publications

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“…In these systems, charge, spin, and phonon degrees of freedom are interrelated, ,,− thus giving rise to new decay mechanisms of excited electrons. ,,,,,− The theoretical challenge for the future will be the extension of many-body calculations of quasiparticle dynamics to heavy metal and semimetal surfaces and ultrathin films. In these materials, a very strong spin−orbit splitting in surface bands ,− can have drastic consequences for electron and hole dynamics in surface states. In particular, the splitting should influence the surface response function via the inclusion of all the spin-flip processes between the split surface bands with different spin directions.…”

Section: Discussionmentioning

confidence: 99%

Electronic Excitations in Metals and at Metal Surfaces

et al. 2006

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Section: Discussionmentioning

confidence: 99%

Electronic Excitations in Metals and at Metal Surfaces

et al. 2006

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“…(6) and (2) n i k evaluation differs from that used in purely scalar-relativistic calculations. Since the SO-split bulk band structure of Pb, which possesses inversion symmetry, is reproduced in the first-order perturbation theory, 63 we expect a very weak modification of the scalar relativistic wave function by SO coupling. Therefore, we do not expect that the replacement of the spinor wave function by a scalar one should significantly modify the evaluated SO damping rates.…”

Section: Spin-orbit Effects In Pb Band Structurementioning

confidence: 99%

First-principles quasiparticle damping rates in bulk lead

2011

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First-principles calculations of the damping rates (inverse inelastic lifetimes), τ −1 , of low-energy quasiparticles in bulk Pb are presented. Damping rates are obtained both for excited electrons and holes with energies up to 8 eV on a set of k vectors throughout the Brillouin zone (BZ). Strong localization effects in the calculated τ −1 are found. Averaged over the BZ inelastic lifetimes versus quasiparticle energy are reported as well. Consequences of inclusion of the ab initio Pb band structure in the lifetime calculation are analyzed. In addition, the effect of the spin-orbit-induced splitting in the band structure on the calculated lifetimes in Pb is investigated.

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“…11,36,[39][40][41] The gap located between −8 and −4 eV with respect to the Fermi level is not taken into account in our model. Therefore, the results reported here for the QWSs falling into the corresponding energy range should be compared to the experimental data with caution.…”

Section: A General Descriptionmentioning

confidence: 99%

Lifetimes of quantum well states and resonances in Pb overlayers on Cu(111)

et al. 2009

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We present results of calculations of the lifetimes of excited electrons ͑holes͒ in quantum well states and quantum well resonances in Pb overlayers supported on Cu͑111͒. Many-body decay via inelastic energy relaxation and one-electron decay via energy-conserving one-electron transfer into the substrate are considered. One-electron energies and wave functions have been computed for different coverages of the Pb overlayer ͑from 1 to 18 monolayers͒ by using a one-dimensional pseudopotential for the entire overlayer-substrate system in the framework of density functional theory within the local density approximation. The elastic ͑energy-conserving resonant electron transfer͒ contribution to the total lifetime broadening of quantum well resonances has been calculated within the wave packet propagation method. The inelastic electron-electron ͑many-body͒ contribution to the lifetime broadening of both occupied and unoccupied quantum well states has been evaluated using GW approximation. The decay mechanisms of both quantum well states and quantum well resonances in thick overlayers are discussed.

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Relativistic electronic structure of metal surfaces: first-principles calculation

Cited by 5 publications

References 17 publications

Electronic Excitations in Metals and at Metal Surfaces

Electronic Excitations in Metals and at Metal Surfaces

First-principles quasiparticle damping rates in bulk lead

Lifetimes of quantum well states and resonances in Pb overlayers on Cu(111)

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