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- Sakuma, ReiLund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH (author)
Ab initio study of the downfolded self-energy for correlated systems: Momentum dependence and effects of dynamical screening
- Article/chapterEnglish2014
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- 2014
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- LIBRIS-ID:oai:lup.lub.lu.se:0f6766da-c322-45ef-9f10-919b622562f1
- https://lup.lub.lu.se/record/4605775URI
- https://doi.org/10.1103/PhysRevB.89.235119DOI
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- Language:English
- Summary in:English
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- The electronic structure of strongly correlated systems is usually calculated by using an effective model Hamiltonian with a small number of states and an effective on-site interaction. The mode, however, neglects the frequency dependence of the interaction, which emerges as a result of dynamical screening processes not included in the model. The self-energy calculated in this kind of model within dynamical mean-field theory (DMFT) is usually assumed to contain on-site components only. To study the validity of model calculations for the simulation of realistic materials, we make a detailed comparison between the downfolded self-energy in a model Hamiltonian with static and dynamic on-site interaction and the full ab initio self-energy for Fe and SrVO3 within the GW approximation. We find that the model GW self-energy shows weaker k (momentum) dependence than the ab initio GW self-energy, which is attributed to the lack of the long-range interaction and of contributions from other electrons not included in the models. This weak k dependence is found to lead to an artificial narrowing of the quasiparticle band structure. Moreover, this band narrowing is stronger for the dynamic (frequency-dependent) interaction, due to a larger renormalization of the quasiparticle states. These findings indicate a crucial role of the k dependence of the self-energy and dynamical screening for the electronic structure of correlated systems. We also discuss the effects beyond the GW approximation for correlated systems by comparing the GW and DMFT results.
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- Martins, C.École Polytechnique,National Institute of Advanced Industrial Science and Technology (AIST),CEA Dam Ile-de France (DIF) (author)
- Miyake, T.National Institute of Advanced Industrial Science and Technology (AIST) (author)
- Aryasetiawan, FerdiLund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teor-fan (author)
- Matematisk fysikFysiska institutionen (creator_code:org_t)
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- In:Physical Review B (Condensed Matter and Materials Physics)89:231098-0121
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