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000059029 084__ $$2WoS$$aPhysics, Condensed Matter
000059029 1001_ $$0P:(DE-Juel1)VDB54416$$aPerroni, C. A.$$b0$$uFZJ
000059029 245__ $$aExact diagonalization dynamical mean-field theory for multiband materials: Effect of Coulomb correlations on the Fermi surface of Na0.3CoO2
000059029 260__ $$aCollege Park, Md.$$bAPS$$c2007
000059029 300__ $$a045125
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000059029 520__ $$aDynamical mean-field theory combined with finite-temperature exact diagonalization is shown to be a suitable method to study local Coulomb correlations in realistic multiband 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 quasiparticle spectra and self-energies at real frequencies. As a first application the correlation induced charge transfer between t(2g) bands in Na0.3CoO2 is investigated. For both Hund and Ising exchange the small e(g)(') Fermi surface hole pockets are found to be slightly enlarged compared to the noninteracting limit, in agreement with previous quantum Monte Carlo dynamical mean-field calculations for Ising exchange, but in conflict with photoemission data.
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000059029 7001_ $$0P:(DE-HGF)0$$aIshida, H.$$b1
000059029 7001_ $$0P:(DE-Juel1)VDB941$$aLiebsch, A.$$b2$$uFZJ
000059029 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.75.045125$$bAmerican Physical Society (APS)$$d2007-01-24$$n4$$p045125$$tPhysical Review B$$v75$$x1098-0121$$y2007
000059029 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.75.045125$$gVol. 75, p. 045125$$n4$$p045125$$q75<045125$$tPhysical review / B$$v75$$x1098-0121$$y2007
000059029 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.75.045125
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