Superexchange in the quarter- filled two- leg ladder system NaV2O5.pdfVIP

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Superexchange in the quarter- filled two- leg ladder system NaV2O5.pdf

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Superexchange in the quarter- filled two- leg ladder system NaV2O5

a r X i v : c o n d - m a t / 0 0 0 8 3 2 2 v 1 [ c o n d - m a t .s t r - e l ] 2 2 A u g 2 0 0 0 Superexchange in the quarter- filled two-leg ladder system NaV2O5 V. Yushankhai1,3 and P. Thalmeier2 1Max-Planck-Institute for the Physics of Complex Systems 2Max-Planck-Institute for Chemical Physics of Solids D-01187 Dresden, Germany 3Joint Institute for Nuclear Research, 141980 Dubna, Russia (February 1, 2008) Abstract A theory of superexchange in the mixed valent layer compound NaV2O5 is presented which provides a consistent description of exchange both in the dis- ordered and charge ordered state. Starting from results of band structure calculations for NaV2O5 first an underlying electronic model for a ladder unit in the Trellis lattice is formulated. By using the molecular orbital representa- tion for intra-rung electronic states a second-order perturbation procedure is developed and an effective spin-chain model for a ladder is derived. Variation of the resulting superexchange integral J is examined numerically as the lad- der system evolves from a charge disordered to the extreme (’zig-zag’) charge ordered state. It is found that the effective intra- ladder superexchange is always antiferromagnetic. PACS. 71.10.Fd, 75.30.Et, 75.30.Mb Typeset using REVTEX 1 I. INTRODUCTION Since the phase transition into a spin-gapped phase in α′-NaV2O5 was reported 1 this layered insulating compound has attracted much attention. It was found that the phase transition (Tc ? 34 K) is accompanied both by the lattice distortion2 and a charge ordering3 in the vanadium layers. Though the details of the low-temperature phase structure in NaV2O5 remain controversial, some main features of this structure are obtained from ex- periment. For instance, the same low-T lattice superstructure was measured and reported by three groups of researchers4–6. The experiment7,8 has also ruled out a hypothetical ’in- line’ charge ordering (CO) in favour of a ’zig-zag’ CO. At the same time mech