Momentum-resolved spectral functions ofSrVO3calculated byLDA+DMFT
| Autor: | Thomas Pruschke, Marcus Kollar, D. E. Kondakov, G. Keller, Ole Krogh Andersen, I. A. Nekrasov, V. I. Anisimov, Dieter Vollhardt, Karsten Held |
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| Rok vydání: | 2006 |
| Předmět: |
Physics
Condensed matter physics Fermi energy 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Spectral line Electronic Optical and Magnetic Materials symbols.namesake Atomic orbital 0103 physical sciences Quasiparticle symbols Condensed Matter::Strongly Correlated Electrons Strongly correlated material Density functional theory Local-density approximation 010306 general physics 0210 nano-technology Hamiltonian (quantum mechanics) |
| Zdroj: | Physical Review B. 73 |
| ISSN: | 1550-235X 1098-0121 |
| DOI: | 10.1103/physrevb.73.155112 |
| Popis: | $\mathrm{LDA}+\mathrm{DMFT}$, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate $\mathbit{k}$-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate $\mathbit{k}$-resolved spectral functions by $\mathrm{LDA}+\mathrm{DMFT}$. To this end, we employ the $N$th order muffin-tin (NMTO) downfolding to set up an effective low-energy Hamiltonian with three ${t}_{2g}$ orbitals. This downfolded Hamiltonian is solved by DMFT yielding $\mathbit{k}$-dependent spectra. Our results show a renormalized quasiparticle band over a broad energy range from $\ensuremath{-}0.7\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ to $+0.9\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ with small ``kinks'' discernible in the dispersion below the Fermi energy. |
| Databáze: | OpenAIRE |
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