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TT: Fachverband Tiefe Temperaturen
TT 71: Correlated Electrons: Other Theoretical Topics
TT 71.1: Vortrag
Freitag, 20. März 2020, 09:30–09:45, HSZ 304
GW calculations of electron momentum densities and Compton profiles — •Eddie Harris-Lee1, Alyn James1, John Kay Dewhurst2, and Stephen Dugdale1 — 1H. H. Wills Physics Laboratory, University of Bristol, Bristol, United Kingdom — 2Max-Planck Institute of Microstructure Physics, Halle, Germany
Compton scattering gives direct access to the single-particle momentum density, which contains information about the ground state wave functions of the many-body system. Theoretical calculations of electron momentum densities and Compton profiles, using Kohn-Sham density functional theory, don’t fully agree with experimental measurements [1]. This could be partly due to the approximate description of correlation and partly because the Kohn-Sham wave functions are chosen to reproduce the density in real space, not in momentum space [2]. There is therefore good motivation to try alternative first principles theories. GW methods are an obvious choice [3], since these employ quasiparticle wave functions and use a different, non-local, description of exchange and correlation [4]. A method for obtaining a set of wave functions and occupation numbers from the output of a GW calculation will be described. The resulting electron momentum densities will be compared to experimental measurements for various materials.
[1] W. Schülke et al., Phys. Rev. B 54 14381 (1996)
[2] L. Lam and P.M. Platzman, Phys. Rev. B 9 5122 (1974)
[3] V. Olevano et al., Phys. Rev. B 86 195123 (2012)
[4] F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61 237 (1998)