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Combined GW and dyn...
Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides
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Tomczak, Jan M. (författare)
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Casula, Michele (författare)
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Miyake, Takashi (författare)
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- Aryasetiawan, Ferdi (författare)
- Lund 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
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Biermann, Silke (författare)
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(creator_code:org_t)
- 2012-12-12
- 2012
- Engelska.
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Ingår i: Europhysics Letters. - : IOP Publishing. - 0295-5075. ; 100:6
- Relaterad länk:
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http://dx.doi.org/10...
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http://arxiv.org/pdf...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We present the first dynamical implementation of the combined GW and dynamical mean-field scheme ("GW + DMFT") for first-principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this scheme inherits the virtues of its two parent theories: a good description of the local low-energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted "three-peak structure" as originating from orbital effects rather than from the electron addition peak within the t(2g) manifold. Copyright (c) EPLA, 2012
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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