Berlin 2005 – wissenschaftliches Programm

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TT: Tiefe Temperaturen

TT 16: Posters Correlated Electrons, Measuring Devices, Cryotechnique

TT 16.87: Poster

Samstag, 5. März 2005, 11:00–16:30, Poster TU C

Full orbital LDA+DMFT scheme and its application to strongly correlated materials — •G. Keller¹, V. I. Anisimov², D. E. Kondakov², A. V. Kozhevnikov², I. A. Nekrasov², Z. V. Pchelkina², I. Leonov¹, X. Ren¹, and D. Vollhardt¹ — ¹Theoretische Physik III, Universität Augsburg, 86135 Augsburg — ²Institut für Metallphysik, Ekaterinburg GSP-170, Russland

We discuss a recently developed full orbital LDA+DMFT scheme [1] in Wannier basis. The Hamiltonian Ĥ^WF for the partially filled bands of interest and the Coulomb interaction term between Wannier orbitals are obtained as ab-initio input to the correlation problem, which is then solved in DMFT(QMC). The interaction parameters for the DMFT(QMC) computations are calculated by constrained LDA. Subsequently, the self-energy matrix in Wannier basis, Σ(ε), can be converted back into full-orbital Hilbert space, and thus can be used to calculate the full-orbital interacting Green function G(r,r^′,ε). The Green function can be also employed for the calculation of spectral, magnetic and electronic properties of the system. The results obtained with this method for SrVO₃ and V₂O₃ are compared with our previous results obtained with the LDA+DMFT with DOS input and with new bulk-sensitive experimental photoemission spectroscopy data [2,3,4].

[1] V.I. Anisimov et al., cond-mat/0407359

[2] A. Sekiyama et al., Phys. Rev. Lett. 93, 156402 (2004)

[3] S.-K. Mo et al., Phys. Rev. Lett. 90, 186403 (2003)

[4] G. Keller et al., Phys. Rev. B 70, 205116 (2004)