Single-particle spectral function of quarter-filled ladder systems.pdfVIP

a r X i v : c o n d - m a t / 0 4 0 9 1 6 2 v 2 [ c o n d - m a t .s t r - e l ] 2 0 O c t 2 0 0 5 Single-particle spectral function of quarter-filled ladder systems M. Aichhorn, E. Ya. Sherman, and H. G. Evertz Institut fu?r Theoretische Physik - Computational Physics, Technische Universita?t Graz, Petersgasse 16, A-8010 Graz, Austria We study the single-particle properties of quarter-filled ladder systems such as α′-NaV2O5 by means of a recently developed generalization of the variational cluster perturbation theory to ex- tended Hubbard models. We find a homogeneous antiferromagnetic insulating phase for nearest- neighbor repulsions smaller than a critical value, without any metallic phase for small repulsions. Different from C-DMFT and LDA considerations, the inclusion of diagonal hopping within a ladder has little effect on the bonding bands, while flattening and shifting the antibonding bands. In the low-temperature charge-ordered phase, the spectrum depends on whether the ordering is driven by the Coulomb repulsion or by the coupling to a static lattice distortion. The small change of the experimentally observed gap upon charge ordering implies that the lattice coupling plays an impor- tant role in this ordering. Inter-ladder coupling is straightforward to include within our method. We show that it has only a minor effect on the spectral function. The numerically calculated spectra show good agreement with experimental angle-resolved photo-emission data. PACS numbers: 71.10.Fd,71.38.-k I. INTRODUCTION In recent years low-dimensional strongly-correlated systems have been the subject of many experimental and theoretical studies due to their fascinating proper- ties such as the occurrence of ordered patterns of the ion charges. A compound in this class of materials is the low-dimensional vanadium bronze α′-NaV2O5. Al- though known for many years1 it has attracted consider- able attention in recent years because of a very interesting low-temperature phase