Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation -: art. no. 161104

被引:31
作者
Marini, A
Del Sole, R
Rubio, A
Onida, G
机构
[1] Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, I-00173 Rome, Italy
[2] Univ Basque Country, Fac Ciencias Quim, Dept Fis Mat, Ctr Mixto USPV EHU CSIC, E-20018 San Sebastian, Basque Country, Spain
[3] Donostia Int Phys Ctr, E-20018 San Sebastian, Basque Country, Spain
[4] Univ Milan, Dipartimento Fis, Ist Nazl Fis Mat, Milan, Italy
关键词
D O I
10.1103/PhysRevB.66.161104
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
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页码:1 / 4
页数:4
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