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

I. A. Nekrasov, K. Held, G. Keller, D. E. Kondakov, Th. Pruschke, M. Kollar, O. K. Andersen, V. I. Anisimov, and D. Vollhardt
Phys. Rev. B 73, 155112 – Published 18 April 2006

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 t2g 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 0.7eV to +0.9eV with small “kinks” discernible in the dispersion below the Fermi energy.

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  • Received 12 August 2005

DOI:https://doi.org/10.1103/PhysRevB.73.155112

©2006 American Physical Society

Authors & Affiliations

I. A. Nekrasov1,2, K. Held3, G. Keller2, D. E. Kondakov4, Th. Pruschke5, M. Kollar2, O. K. Andersen3, V. I. Anisimov4, and D. Vollhardt2

  • 1Institute for Electrophysics, Russian Academy of Sciences, Ekaterinburg 620016, Russia
  • 2Theoretical Physics III, Centre for Electronic Correlations and Magnetism, University of Augsburg, 86135 Augsburg, Germany
  • 3Max-Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany
  • 4Institute of Metal Physics, Russian Academy of Sciences, Ekaterinburg 620219, Russia
  • 5Institute for Theoretical Physics, University of Göttingen, Tammannstrasse 1, 37077 Göttingen, Germany

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Vol. 73, Iss. 15 — 15 April 2006

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