CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
نویسندگان
چکیده
منابع مشابه
Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious, non-interacting KohnSham electrons of density-functional theory (DFT) we systematically study the electronic structure of zinc-blende GaN, ZnO, ZnS and CdS....
متن کاملGas-phase valence-electron photoemission spectroscopy using density functional theory.
We present a tutorial overview of the simulation of gas-phase valence-electron photoemission spectra using density functional theory (DFT), emphasizing both fundamental considerations and practical applications, and making appropriate links between the two. We explain how an elementary quantum mechanics view of photoemission couples naturally to a many-body perturbation theory view. We discuss ...
متن کاملBand gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact - exchange density - functional theory
P. Rinke, A. Qteish, M. Winkelnkemper, 3 D. Bimberg, J. Neugebauer, and M. Scheffler Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14195 Berlin, Germany Department of Physics, Yarmouk University, 21163-Irbid, Jordan Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany Max-Planck-Institut für Eisenforschung, Department o...
متن کاملValence - Band Photoemission Intensities in Thorium Dioxide
Resonant photoemission spectra of the O 2p-derived valence band of insulating ThO2 are compared to linear muffin-tin orbital (LMTO) density-of-state (DOS) and XPS intensity calculations. At Th 5d corelevel threshold energies (85 ~< hv <<. 120eV), resonance is greatest at the bottom of the O 2p band where calculated p/d hybrid states are greatest; p / f hybrid content is weak by comparison. We c...
متن کاملComparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
S. Sharma,1,2,* S. Pittalis,2 S. Kurth,2 S. Shallcross,3 J. K. Dewhurst,4 and E. K. U. Gross2 1Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3Department of Physics, Technical University of Denmark, Building 307, DK-2800 Kgs. Lyngby 4School of Chemistry, ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: New Journal of Physics
سال: 2005
ISSN: 1367-2630
DOI: 10.1088/1367-2630/7/1/126