Regensburg 2004 – wissenschaftliches Programm
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TT: Tiefe Temperaturen
TT 24: Postersitzung III: Korrelierte Elektronen, ”Orbital Physics”
TT 24.1: Poster
Mittwoch, 10. März 2004, 14:30–19:00, Poster A
LDA+DMFT results for ARPES spectra of SrVO3 — •G. Keller3, V. I. Anisimov1, K. Held2, D. E. Kondakov1, I. Nekrasov1, T. Pruschke4, and D. Vollhardt3 — 1Institut für Metallphysik, Ekaterinburg GSP-170, Russland — 2Max Planck Institut für Festkörperforschung, 70569 Stuttgart — 3Theoretische Physik III, Universität Augsburg, 86135 Augsburg — 4Institut für Theoretische Physik, Universität Göttingen, 37077 Göttingen
We report angle resolved photoemission spectra of SrVO3 calculated by LDA+DMFT(QMC). Starting from LDA band structure calculations in the LMTO basis set [1], we use a projection method [2,3] to extract a Hamiltonian for the three-fold degenerate t2g bands from the total band structure. With this reduced LDA-Hamiltonian as input to DMFT(QMC) calculations [4], we obtain (via maximum entropy) angle resolved spectral functions A(k,ω) on the real axis. The spectra exhibit featureless upper and lower Hubbard bands with a quasi-particle peak which is narrowed by correlations. In view of the good agreement of our previous (not angle resolved) LDA+DMFT results [5] with high-resolution PES for SrVO3 [6], it will be interesting to see how our predictions compare with future ARPES experiments.
[1] O. K. Andersen, Phys. Rev. B 12, 3060 (1975)
[2] N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)
[3] W. Ku et al., Phys. Rev. Lett. 89, 167204 (2002)
[4] K. Held et al., Psi-k Newsletter #56 (April 2003), p. 65-103
[5] I. Nekrasov et al., cond-mat/0211508
[6] A. Sekiyama et al., cond-mat/0206471