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Journal Article

Momentum-resolved spectral functions of SrVO3 calculated by LDA+DMFT

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Held,  K.
Department Quantum Many-Body Theory (Walter Metzner), Max Planck Institute for Solid State Research, Max Planck Society;

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Andersen,  O. K.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Nekrasov, I. A., Held, K., Keller, G., Kondakov, D. E., Pruschke, T., Kollar, M., et al. (2006). Momentum-resolved spectral functions of SrVO3 calculated by LDA+DMFT. Physical Review B, 73(15): 155112.


Cite as: https://hdl.handle.net/21.11116/0000-000F-02FB-4
Abstract
LDA+DMFT, the merger of density functional theory in the local density
approximation and dynamical mean-field theory, has been mostly employed
to calculate k-integrated spectra accessible by photoemission
spectroscopy. In this paper, we calculate k-resolved spectral functions
by LDA+DMFT. To this end, we employ the Nth 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
k-dependent spectra. Our results show a renormalized quasiparticle band
over a broad energy range from -0.7 eV to +0.9 eV with small "kinks"
discernible in the dispersion below the Fermi energy.