Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation
Abstract
We investigate the lifetime of d holes in copper within a first-principles GW approximation. At the G0W0 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 G0W0 success in the lifetimes calculation is due to the opening of ``intraband'' decay channels that disappear at self-consistency.
- Publication:
-
Physical Review B
- Pub Date:
- October 2002
- DOI:
- arXiv:
- arXiv:cond-mat/0208575
- Bibcode:
- 2002PhRvB..66p1104M
- Keywords:
-
- 71.15.-m;
- 71.20.-b;
- 79.60.-i;
- Methods of electronic structure calculations;
- Electron density of states and band structure of crystalline solids;
- Photoemission and photoelectron spectra;
- Condensed Matter - Strongly Correlated Electrons;
- Condensed Matter - Materials Science
- E-Print:
- Accepted for pubblication on Physical Review B, Rapid Communications