Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation
نویسندگان
چکیده
Andrea Marini, Rodolfo Del Sole, Angel Rubio, and Giovanni Onida Istituto Nazionale per la Fisica della Materia, Dipartimento di Fisica dell’Università di Roma ‘‘Tor Vergata,’’ Rome, Italy Departamento de Fı́sica de Materiales, Facultad de Ciencias Quı́micas, Universidad del Pais Vasco, Centro Mixto USPV/EHU–CSIC and Donostia International Physics Center, E-20018 San Sebastián, Basque Country, Spain Istituto Nazionale per la Fisica della Materia, Dipartimento di Fisica dell’Universitá di Milano, Milan, Italy ~Received 10 July 2002; published 30 October 2002!
منابع مشابه
Quasiparticle electronic structure of copper in the GW approximation.
We show that the results of photoemission and inverse photoemission experiments on bulk copper can be quantitatively described within band-structure theory, with no evidence of effects beyond the single-quasiparticle approximation. The well-known discrepancies between the experimental band structure and the Kohn-Sham eigenvalues of density functional theory are almost completely corrected by se...
متن کاملRelativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
Solar cells based on a light absorbing layer of the organometal halide perovskite CH3NH3PbI3 have recently surpassed 15% conversion efficiency, though how these materials work remains largely unknown. We analyze the electronic structure and optical properties within the quasiparticle self-consistent GW approximation. While this compound bears some similarity to conventional sp semiconductors, i...
متن کاملBand discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches
Modern quasiparticle theory based on hybrid functionals and the GW approximation yields electronic band structures with a high accuracy for silicon but also for oxides applied as transparent electrodes or layers in solar cells. The quasiparticle electronic structures are used to derive natural band discontinuities applying two different methods, a modified Tersoff method for the branch-point en...
متن کاملAnomalous quasiparticle lifetime in graphite: band structure effects.
We report ab initio calculations of quasiparticle lifetimes in graphite, as determined from the imaginary part of the self-energy operator within the GW approximation. The inverse lifetime in the energy range from 0.5 to 3.5 eV above the Fermi level presents significant deviations from the quadratic behavior naively expected from Fermi liquid theory. The deviations are explained in terms of the...
متن کاملQuasiparticle bandstructure of zincblende and rocksalt ZnO
The GW approximation [1] to many body perturbation theory represents the state of the art technique to calculate the quasiparticle correction to the band gap of solids and has been sucessfully applied to many materials. Although the GW approximation works well with pseudopotentials (PP’s) and plane wave basis sets used within Density Functional Theory Local density approximation (DFT-LDA), the ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2002