First-Principles Calculation of Electronic Excitations in Solids with SPEX

Schindlmayr, A.; Blügel, S.; Sasioglu, E.; Friedrich, C.

doi:10.1524/zpch.2010.6110

Journal Article

PreJuSER-10562

First-Principles Calculation of Electronic Excitations in Solids with SPEX

Schindlmayr, A. ; Friedrich, C.FZJ* ; Sasioglu, E.FZJ* ; Blügel, S.FZJ*

2010
Oldenbourg München

Zeitschrift für Physikalische Chemie 224, (2010) [10.1524/zpch.2010.6110]

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Please use a persistent id in citations: http://hdl.handle.net/2128/18346 doi:10.1524/zpch.2010.6110

Abstract: We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation or the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies.

Keyword(s): J ; Many-Body Perturbation Theory (auto) ; Self-Energy (auto) ; Quasiparticle Band Structure (auto) ; Dielectric Function (auto) ; Spin Waves (auto)

Classification:

Chemistry, Physical

Note: We benefitted from useful discussions with G. Bihlmayer, M. Niesert, A. Gierlich, F. Freimuth, T. Kotani and T. Miyake. Financial support from the Deutsche Forschungsgemeinschaft through the Priority Programme 1145 and from the EU's Sixth Framework Programme through the Nanoquanta Network of Excellence (NMP4-CT-2004-500198) is gratefully acknowledged.

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