Spin Gap of Two-Dimensional Antiferromagnet Representing CaV4_4O9_9

We examined a two-dimensional Heisenberg model with two kinds of exchange energies, $J_e$ and $J_c$. This model describes localized spins at vanadium ions in a layer of CaV$_4$O$_9$, for which a spin gap is found by a recent experiment. Comparing the high temperature expansion of the magnetic susceptibility to experimental data, we determined the exchange energies as $J_e \simeq$ 610 K and $J_c \simeq$ 150 K. By the numerical diagonalization we estimated the spin gap as $\Delta \sim 0.2J_e \simeq$ 120 K, which consists with the experimental value 107 K. Frustration by finite $J_c$ enhances the spin gap.Comment: 12 pages of LaTex, 4 figures availavule upon reques

Magnetic properties of NaV2O5, a one-dimensional spin 1/2 antiferromagnet with finite chains

We have performed measurements of the magnetic susceptibility of NaV$_2$O$_5$ between 2 and 400 K. The high temperature part is typical of spin 1/2 chains with a nearest--neighbour antiferromagnetic exchange integral $J$ of 529 K. We develop a model for the susceptibility of a system with finite chains to account for the low temperature part of the data, which cannot be fitted by a standard Curie-Weiss term. These results suggest that the next nearest--neighbour exchange integral $J_2$ in CaV$_4$O$_9$ should be of the order of 500 K because, like $J$ in NaV$_2$O$_5$, it corresponds to corner sharing VO$_5$ square pyramids.Comment: An early version of the manuscript was mistakenly submitted. Although relatively minor, the changes concern the list of authors, the main text, the references and the figure captions. 10 pages of latex, 2 figure

On the presence of mid-gap states in CaV4O9

Using exact diagonalizations of finite clusters with up to 32 sites, we study the $J_1-J_2$ model on the 1/5 depleted square lattice. Spin-spin correlation functions are consistent with plaquette order in the spin gap phase which exists for intermediate values of $J_2/J_1$. Besides, we show that singlet states will be present in the singlet-triplet gap if $J_2/J_1$ is not too small ($J_2/J_1 \gtrsim 0.47$). We argue that this property should play a central role in determining the exchange integrals in ${\rm CaV}_4{\rm O}_9$Comment: 4 pages, 5 postscript figure

Magnetic Susceptibility for CaV4O9CaV_4O_9

We examine experimental magnetic susceptibility $\chi^{tot}(T)$ for CaV$_4$O$_9$ by fitting with fitting function $\alpha \chi^{mag}(T) + c$. The function $\chi^{mag}(T)$ is a power series of 1/T and the lowest order term is fixed as $C/T$, where $C$ is the Curie constant as determined by the experimental $g$-value (g=1.96). Fitting parameters are $\alpha$, $c$ and expansion coefficients except for the first one in $\chi^{mag}(T)$. We determine $\alpha$ and $c$ as $\alpha \simeq$ 0.73 and $c\simeq$ 0 for an experimental sample. We interpret $\alpha$ as the volume fraction of CaV$_4$O$_9$ in the sample and $\chi^{mag}(T)$ as the susceptibility for the pure CaV$_4$O$_9$. The result of $\alpha \ne 1$ means that the sample includes nonmagnetic components. This interpretation consists with the result of a perturbation theory and a neutron scattering experiment.Comment: 4pages, 4figure

Phase Diagram of the S = 1/2 Frustrated Coupled Ladder System

We present a theoretical study of the magnetic phase diagram of the frustrated coupled ladder structure realized recently in several materials. This system displays a nondegenerate spin-gap state in the dimer limit and an infinitely degenerate spin-gap state in the regime of weakly-coupled zig-zag chains. Between these we demonstrate the existence of gapless, magnetically ordered regions whose order is antiferromagnetic close to the honeycomb lattice limit, and incommensurate along the chains when all three magnetic interactions compete.Comment: 5 pages, RevTeX; 5 .eps figure

Spin-Peierls states of quantum antiferromagnets on the CaV4O9Ca V_4 O_9 lattice

We discuss the quantum paramagnetic phases of Heisenberg antiferromagnets on the 1/5-depleted square lattice found in $Ca V_4 O_9$. The possible phases of the quantum dimer model on this lattice are obtained by a mapping to a quantum-mechanical height model. In addition to the ``decoupled'' phases found earlier, we find a possible intermediate spin-Peierls phase with spontaneously-broken lattice symmetry. Experimental signatures of the different quantum paramagnetic phases are discussed.Comment: 9 pages; 2 eps figure

Ab Initio Calculation of Spin Gap Behavior in CaV4O9

Second neighbor dominated exchange coupling in CaV4O9 has been obtained from ab initio density functional (DF) calculations. A DF-based self-consistent atomic deformation model reveals that the nearest neighbor coupling is small due to strong cancellation among the various superexchange processes. Exact diagonalization of the predicted Heisenberg model yields spin-gap behavior in good agreement with experiment. The model is refined by fitting to the experimental susceptibility. The resulting model agrees very well with the experimental susceptibility and triplet dispersion.Comment: 4 pages; 3 ps figures included in text; Revte

NaV_2O_5 as a quarter-filled ladder compound

A new X-ray diffraction study of the one-dimensional spin-Peierls compound \alpha-NaV_2O_5 reveals a centrosymmetric (Pmmn) crystal structure with one type of V site, contrary to the previously postulated non-centrosymmetric P2_1mn structure with two types of V sites (V^{+4} and V^{+5}). Density functional calculations indicate that NaV_2O_5 is a quarter-filled ladder compound with the spins carried by V-O-V molecular orbitals on the rungs of the ladder. Estimates of the charge-transfer gap and the exchange coupling agree well with experiment and explain the insulating behavior of NaV_2O_5 and its magnetic properties.Comment: Final version for PRL, value of U correcte