Magnetic susceptibility in quasi one-dimensional Ba2V3O9: chain segmentation versus the staggered field effect

A pronounced Curie-like upturn of the magnetic susceptibility chi(T) of the quasi one-dimensional spin chain compound Ba2V3O9 has been found recently. Frequently this is taken as a signature for a staggered field mechanism due to the presence of g-factor anisotropy and Dzyaloshinskii-Moriya interaction. We calculate this contribution within a realistic structure of vanadium 3d- and oxygen 2p-orbitals and conclude that this mechanism is far too small to explain experimental results. We propose that the Curie term is rather due to a segmentation of spin chains caused by broken magnetic bonds which leads to uncompensated S=1/2 spins of segments with odd numbers of spins. Using a finite-temperature Lanczos method we calculate their effective moment and show that ~1% of broken magnetic bonds is sufficient to reproduce the anomalous low-T behavior of chi(T) in Ba2V3O9.Comment: 5 pages, 5 figures, REVTeX 4, minor corrections to the text, references adde

Low-temperature electrical resistivity in paramagnetic spinel LiV2O4

The 3d electron spinel compound LiV2O4 exhibits heavy fermion behaviour below 30K which is related to antiferromagnetic spin fluctuations strongly enhanced in an extended region of momentum space. This mechanism explains enhanced thermodynamic quantities and nearly critical NMR relaxation in the framework of the selfconsistent renormalization (SCR) theory. Here we show that the low-T Fermi liquid behaviour of the resistivity and a deviation from this behavior for higher T may also be understood within that context. We calculate the temperature dependence of the electrical resistivity \rho(T) assuming that two basic mechanisms of the quasiparticle scattering, resulting from impurities and spin-fluctuations, operate simultaneously at low temperature. The calculation is based on the variational principle in the form of a perturbative series expansion for \rho(T). A peculiar behavior of \rho(T) in LiV2O4 is related to properties of low-energy spin fluctuations whose T-dependence is obtained from SCR theory.Comment: 10 pages, 3 figures, to appear in Phys. Rev.

Dynamic spin susceptibility of paramagnetic spinel LiV2O4

In an attempt to explain inelastic neutron scattering data for LiV2O4 the dynamical spin susceptibility \chi(Q,w) at zero temperature is calculated. Starting point is a weak coupling approach based on the LDA bandstructure for that material. It is supplemented by a RPA treatment of local on-site interactions and contains an adjustable parameter. Due to the geometrically frustrated lattice structure the magnetic response is strongly enhanced in the vicinity of a nearly spherical surface in Q-space. We compare these results with recent low-temperature neutron scattering data. The measured spin relaxation rate \Gamma is used to estimate the spin fluctuation contribution to the specific heat.Comment: 26 pages, 6 figures, submitted to PR

Metal-insulator transition in the quarter- filled frustrated checkerboard lattice

We study the electronic structure and correlations in the geometrically frustrated two dimensional checkerboard lattice. In the large U limit considered here we start from an extended Hubbard model of spinless fermions at half-filling. We investigate the model within two distinct Green's function approaches: In the first approach a single-site representation decoupling scheme is used that includes the effect of nearest neighbor charge fluctuations. In the second approach a cluster representation leading to a 'multiorbital' model is investigated which includes intra-cluster correlations exactly and those between clusters on a mean field basis. It is demonstrated that with increasing nearest-neighbor Coulomb interaction V both approaches lead to a metal-insulator transition with an associated 'Mott-Hubbard' like gap caused by V. Within the single site approach we also explore the possibility of charge order. Furthermore we investigate the evolution of the quasiparticle bands as funtion of V

Cluster approach study of intersite electron correlations in pyrochlore and checkerboard lattices

To treat effects of electron correlations in geometrically frustrated pyrochlore and checkerboard lattices, an extended single-orbital Hubbard model with nearest neighbor hopping $\sim t$ and Coulomb repulsion $\sim V$ is applied. Infinite on-site repulsion, $U\to\infty$, is assumed, thus double occupancies of sites are forbidden completely in the present study. A variational Gutzwiller type approach is extended to examine correlations due to short-range $V-$interaction and a cluster approximation is developed to evaluate a variational ground state energy of the system. Obtained analytically in a special case of quarter band filling appropriate to LiV$_2$O$_4$, the resulting simple expression describes the ground state energy in the regime of intermediate and strong coupling $V$. Like in the Brinkman-Rice theory based on the standard Gutzwiller approach to the Hubbard model, the mean value of the kinetic energy is shown to be reduced strongly as the coupling $V$ approaches a critical value $V_{c}$. This finding may contribute to explaining the observed heavy fermion behavior in LiV$_2$O$_4$

The Hubbard model in the two-pole approximation

The two-dimensional Hubbard model is analyzed in the framework of the two-pole expansion. It is demonstrated that several theoretical approaches, when considered at their lowest level, are all equivalent and share the property of satisfying the conservation of the first four spectral momenta. It emerges that the various methods differ only in the way of fixing the internal parameters and that it exists a unique way to preserve simultaneously the Pauli principle and the particle-hole symmetry. A comprehensive comparison with respect to some general symmetry properties and the data from quantum Monte Carlo analysis shows the relevance of imposing the Pauli principle.Comment: 12 pages, 8 embedded Postscript figures, RevTeX, submitted to Int. Jou. Mod. Phys.

Bose-Einstein condensation of magnons in Cs2_{2}CuCl4_{4}: a dilute gas limit near the saturation magnetic field

Based on a realistic spin Hamiltonian for a frustrated quasi-two dimensional spin-1/2 antiferromagnet Cs$_{2}$CuCl$_{4}$, a three-dimensional spin ordering in the applied magnetic field $B$ near the saturation value $B_{c}$ is studied within the magnon Bose-Einstein condensation (BEC) scenario. With the use of a hard-core boson formulation of the spin model, a strongly anysotropic magnon dispersion in Cs$_{2}$CuCl$_{4}$ is calculated. In the dilute magnon limit near $B_{c}$, the hard-core boson constraint is resulted in an effective magnon interaction which is treated in the Hartree-Fock approximation. The critical temperature $T_{c}$ is calculated as a function of a magnetic field $B$ and compared with the phase boundary $T_{c}(B)$ experimentally determined in Cs$_{2}$CuCl$_{4}$ [Phys. Rev. Lett. \textbf{95}, 127202 (2005)]

Anisotropic superexchange of a 90 degree Cu-O-Cu bond

The magnetic anisotropy af a rectangular Cu-O-Cu bond is investigated in second order of the spin-orbit interaction. Such a bond is characteristic for cuprates having edge sharing CuO_2 chains, and exists also in the Cu_3O_4 plane or in ladder compounds. For a ferromagnetic coupling between the copper spins an easy axis is found perpendicular to the copper oxygen plaquettes in agreement with the experimental spin structure of Li_2CuO_2. In addition, a pseudo-dipolar interaction is derived. Its estimation in the case of the Cu_3O_4 plane (which is present for instance in Ba_2Cu_3O_4Cl_2 or Sr_2Cu_3O_4Cl_2) gives a value which is however two orders of magnitude smaller than the usual dipole-dipole interaction.Comment: 6 pages, 2 figures, improved referenc

Spin fluctuations probed by NMR in paramagnetic spinel LiV2_2O4_4: a self-consistent renormalization theory

Low frequency spin fluctuation dynamics in paramagnetic spinel LiV$_2$O$_4$, a rare 3$d$-electron heavy fermion system, is investigated. A parametrized self-consistent renormalization (SCR) theory of the dominant AFM spin fluctuations is developed and applied to describe temperature and pressure dependences of the low-$T$ nuclear spin-lattice relaxation rate $1/T_1$ in this material. The experimental data for $1/T_1$ available down to $\sim 1$K are well reproduced by the SCR theory, showing the development of AFM spin fluctuations as the paramagnetic metal approaches a magnetic instability under the applied pressure. The low-$T$ upturn of $1/T_1T$ detected below 0.6 K under the highest applied pressure of 4.74 GPa is explained as the nuclear spin relaxation effect due to the spin freezing of magnetic defects unavoidably present in the measured sample of LiV$_2$O$_4$.Comment: 11 pages, 2 figure