Na$_2$IrO$_3$, a honeycomb 5$d^5$ oxide, has been recently identified as a potential realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of the three metal-metal links emerging out of a metal site, the Kitaev
interaction connects only spin components perpendicular to the plaquette defined by the magnetic ions and two bridging ligands. The fact that reciprocally orthogonal spin components are coupled along the three different links leads to strong frustration effects and nontrivial physics. While the experiments indicate zigzag antiferromagnetic order in Na$_2$IrO$_3$, the signs and relative strengths of the Kitaev and Heisenberg interactions are still under debate. Herein we report results of ab initio many-body electronic structure calculations and establish that the nearest-neighbor exchange is strongly anisotropic with a dominant ferromagnetic Kitaev part, whereas the Heisenberg contribution is significantly weaker and antiferromagnetic. The calculations further reveal a strong sensitivity to tiny structural details such as the bond angles. In addition to the large spin-orbit interactions, this strong dependence on distortions of the Ir$_2$O$_2$ plaquettes singles out the honeycomb 5$d^5$ oxides as a new playground for the realization of unconventional magnetic ground states and excitations in extended systems.
We study the interplay of disorder and interaction effects including bosonic degrees of freedom in the framework of a generic one-dimensional transport model, the Anderson-Edwards model. Using the density-matrix renormalization group technique, we ex
tract the localization length and the renormalization of the Tomonaga Luttinger liquid parameter from the charge-structure factor by a elaborate sample-average finite-size scaling procedure. The properties of the Anderson localized state can be described in terms of scaling relations of the metallic phase without disorder. We analyze how disorder competes with the charge-density-wave correlations triggered by the bosons and give evidence that strong disorder will destroy the charge-ordered state.
Ca2Y2Cu5O10 is build up from edge-shared CuO4 plaquettes forming spin chains. From inelastic neutron scattering data we extract an in-chain nearest neighbor exchange J1 approximately -170 K and the frustrating next neighbor J2 approximately 32 K inte
ractions, both significantly larger than previous estimates. The ratio alpha= J2/J1 approximately 0.19 places the system very close to the critical point alpha_c=0.25 of the J1-J2 chain, but in the ferromagnetic regime. We establish that the vicinity to criticality only marginally affects the dispersion and coherence of the elementary spin-wave-like magnetic excitations, but instead results in a dramatic T-dependence of high-energy Zhang-Rice singlet excitation intensities.
We show that LiVCuO4 should be described by strongly ferromagnetically coupled Heisenberg antiferromagnetic chains (HAC) in sharp contrast with the effective exchange integrals Ji given in Enderle et al., Phys. Rev. Lett. vol. 104, 237207 (2010), and
the main issues of that work, namely, (i) LiVCuO4 is well described by two weakly ferromagnetically coupled interpenetrating Heisenberg antiferromagnetic spin-1/2 chains, (ii) the extracted exchange integrals J1, J2 agree with a previous spin-wave description (Enderle et al., Euphys. Lett. vol. 70, 237 (2005)), (iii) the spectral density of inelastic neutron scattering (INS) above 10 meV is ascribed to a 4-spinon continuum. Applying exact diagonalization and DMRG methods to fit their INS and magnetization M(H) data, supported by two independent microscopic methods (5-band Hubbard model and LSDA+U calculations), we demonstrate that LiCuVO4 exhibits strong inchain frustration with alpha =-J2/J1 < 1, i.e. strong coupling of the HAC at odds with (i). An alternative phenomenological set in accord with various experimental results is proposed. In view of the recent possible discovery of quantum-spin nematics and Bose condensation of two-magnon bound states (M. Zhitomirsky et al. arXiv:1003.4096v2 (2010), L. Svistov et al. ibid. 1005.5668v2 (2010)) in LiCuVO4 precise knowledge of the main J-values is of key importance.
An efficient and precise thermodynamic method to extract the interchain coupling (IC) of spatially anisotropic 2D or 3D spin-1/2 systems from their empirical saturation field H_s (T=0) is proposed. Using density-matrix renormalization group, hard-cor
e boson, and spin-wave theory we study how H_s is affected by an antiferromagnetic (AFM) IC between frustrated chains described in the J_1-J_2-spin model with ferromagnetic 1st and AFM 2nd neighbor in-chain exchange. A complex 3D-phase diagram has been found. For Li2CuO2 and Y2Ca2Cu5O10, we show that H_s is solely determined by the IC and predict H_s approx 61 T for the latter.Using H_s approx 55 T from our high-field pulsed measurements one reads out a weak IC for Li2CuO2 close to that from neutron scattering.
We study the one-dimensional Anderson-Hubbard model using the density-matrix renormalization group method. The influence of disorder on the Tomonaga-Luttinger liquid behavior is quantitatively discussed. Based on the finite-size scaling analysis of d
ensity-density correlation functions, we find the following results: i) the charge exponent is significantly reduced by disorder at low filling and near half filling, ii) the localization length decays as $xi sim Delta^{-2}$, where $Delta$ is the disorder strength, independently of the on-site Coulomb interaction as well as band filling, and iii) the localization length is strongly suppressed by the on-site Coulomb interaction near half filling in association with the formation of the Mott plateaus.
Ferromagnetiam and superconductivity in a two-dimensional triangular-lattice Hubbard model are studied using the density-matrix renormalization group method. We propose a mechanism of the {it f}-wave spin-triplet pairing derived from the three-site c
yclic-exchange ferromagnetic interactions. We point out that a triangular network of hopping integrals, which is required for the three-site cyclic hopping processes, is contained in the (possibly) spin-triplet superconducting systems, such as Bechgaard salts (TMTSF)$_2$X, cobalt oxide Na$_{0.35}$CoO$_2$$cdot$1.3H$_2$O, and layered perovskite Sr$_2$RuO$_4$.
We study current-current correlations in the three-band Hubbard model for two-leg CuO ladders using the density-matrix renormalization group method. We find that these correlations decrease exponentially with distance for low doping but as a power la
w for higher doping. Their pattern is compatible with the circulating current (CC) phase which Varma has proposed to explain the pseudo-gaped metallic phase in underdoped high-temperature superconductors. However, for model parameters leading to a realistic ground state in the undoped ladder, the current fluctuations decay faster than the d-wave-like pairing correlations in the doped state. Thus we conclude that no phase with CC order or dominant CC fluctuations occur in the three-band model of two-leg CuO ladders.
We study the ground-state properties of the double-chain Hubbard model coupled with ferromagnetic exchange interaction by using the weak-coupling theory, density-matrix renormalization group technique, and Lanczos exact-diagonalization method. We det
ermine the ground-state phase diagram in the parameter space of the ferromagnetic exchange interaction and band filling. We find that, in high electron density regime, the spin gap opens and the spin-singlet $d_{xy}$-wave-like pairing correlation is most dominant, whereas in low electron density regime, the fully-polarized ferromagnetic state is stabilized where the spin-triplet $p_{y}$-wave-like pairing correlation is most dominant.
Using the Lanczos exact-diagonalization and density-matrix renormalization group methods, we study the extended Hubbard model at quarter filling defined on the anisotropic triangular lattice. We focus on charge ordering (CO) phenomena induced by onsi
te and intersite Coulomb interactions. We determine the ground-state phase diagram including three CO phases, i.e., diagonal, vertical, and three-fold CO phases, based on the calculated results of the hole density and double occupancy. We also calculate the dynamical density-density correlation functions and find possible coexistence of the diagonal and three-fold charge fluctuations in a certain parameter region where the onsite and intersite interactions compete. Furthermore, the characteristic features of the optical conductivity for each CO phase are discussed.
