We investigate the lifetime of d holes in copper within a first-principles GW approximation. At the G(0)W(0) level the lifetime of the topmost d bands are in agreement with the experimental results and are four times smaller than those obtained in the "on-shell" calculations commonly used in literature. The theoretical lifetimes and band structure, however, worsen when further iterative steps of self-consistency are included in the calculation, pointing to a delicate interplay between self-consistency and the inclusion of vertex corrections. We show that the G(0)W(0) success in the lifetimes calculation is due to the opening of "intraband" decay channels that disappear at self-consistency.

Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation / A. Marini, R. Del Sole, A. Rubio, G. Onida. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 66:16(2002), pp. 161104.1611041-161104.1611044.

Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation

G. Onida
2002

Abstract

We investigate the lifetime of d holes in copper within a first-principles GW approximation. At the G(0)W(0) level the lifetime of the topmost d bands are in agreement with the experimental results and are four times smaller than those obtained in the "on-shell" calculations commonly used in literature. The theoretical lifetimes and band structure, however, worsen when further iterative steps of self-consistency are included in the calculation, pointing to a delicate interplay between self-consistency and the inclusion of vertex corrections. We show that the G(0)W(0) success in the lifetimes calculation is due to the opening of "intraband" decay channels that disappear at self-consistency.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/184650
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