Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2006-09-27
Phys. Rev. B 75, 045125 (2007)
Physics
Condensed Matter
Strongly Correlated Electrons
9 pages, 7 figures
Scientific paper
10.1103/PhysRevB.75.045125
Dynamical mean field theory combined with finite-temperature exact diagonalization is shown to be a suitable method to study local Coulomb correlations in realistic multi-band materials. By making use of the sparseness of the impurity Hamiltonian, exact eigenstates can be evaluated for significantly larger clusters than in schemes based on full diagonalization. Since finite-size effects are greatly reduced this approach allows the study of three-band systems down to very low temperatures, for strong local Coulomb interactions and full Hund exchange. It is also shown that exact diagonalization yields smooth subband quasi-particle spectra and self-energies at real frequencies. As a first application the correlation induced charge transfer between t2g bands in Na_0.3CoO_2 is investigated. For both Hund and Ising exchange the small eg' Fermi surface hole pockets are found to be slightly enlarged compared to the non-interacting limit, in agreement with previous Quantum Monte Carlo dynamical mean field calculations for Ising exchange, but in conflict with photoemission data.
Ishida Haruma
Liebsch Ansgar
Perroni C. A.
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