We develop a method for simulating photoemission spectra from bulk crystals in the ultraviolet energy range within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from state-of-the-art plane-wave pseudopotential techniques within the density-functional theory., Transmission effects, in particular, are included by extending to the present problem a technique previously employed with success to deal with ballistic conductance in metal nanowires. The spectra calculated for normal emission in Cu(001) and Cu(111) are in fair agreement with previous theoretical results and with experiments, including a recently determined experimental spectrum. The residual discrepancies between our results and the latter are mainly due to the well-known deficiencies of the density-functional theory in accounting for correlation effects in quasiparticle spectra. A significant improvement is obtained by the LDA + U method. Further improvements are obtained by including surface-optics corrections, as described by Snell's law and Fresnel's equations.

Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111) / Stojic, N.; Dal Corso, A.; Zhou, B.; Baroni, S.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 77:19(2008), pp. 1-11. [10.1103/PhysRevB.77.195116]

Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)

Dal Corso, A.;Baroni, S.
2008-01-01

Abstract

We develop a method for simulating photoemission spectra from bulk crystals in the ultraviolet energy range within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from state-of-the-art plane-wave pseudopotential techniques within the density-functional theory., Transmission effects, in particular, are included by extending to the present problem a technique previously employed with success to deal with ballistic conductance in metal nanowires. The spectra calculated for normal emission in Cu(001) and Cu(111) are in fair agreement with previous theoretical results and with experiments, including a recently determined experimental spectrum. The residual discrepancies between our results and the latter are mainly due to the well-known deficiencies of the density-functional theory in accounting for correlation effects in quasiparticle spectra. A significant improvement is obtained by the LDA + U method. Further improvements are obtained by including surface-optics corrections, as described by Snell's law and Fresnel's equations.
2008
77
19
1
11
195116
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.77.195116
https://arxiv.org/abs/0804.3924
Stojic, N.; Dal Corso, A.; Zhou, B.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/15010
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