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Rajiv R. P. Singh

Publications and source records attributed to Rajiv R. P. Singh.

At least 73 records · Page 4Linked to original sources

Exchange Constants and Neutron Spectra of Iron Pnictide Materials

We show that the neutron scattering spectra observed in CaFe$_2$As$_2$ by Zhao et al (arXiv:0903.2686v1) and the highly unusual spatially anisotropic exchange constants in the iron pnictides derived by Han et al (Phys. Rev. Lett. 102, 107003 (2009)), using electronic structure calculations, can be explained by assuming a role for orbital order in these materials. We write down a simple model Hamiltonian with tertagonal symmetry, whose spin-wave spectra describes the observed dispersion relations. We further argue that these materials have orbital selective Mott transition, which is driven by superexchange between neighboring iron atoms. We suggest that reduced spin and quasi-one dimensionality and not frustration are responsible for the reduced moments in these materials.

cond-mat.str-el↗

Thermodynamic Properties of Kagome Antiferromagnets with different Perturbations

We discuss the results of several small perturbations to the thermodynamic properties of Kagome Lattice Heisenberg Model (KLHM) at high and intermediate temperatures, including Curie impurities, dilution, in-plane and out of plane Dzyaloshinski-Moria (DM) anisotropies and exchange anisotropy. We examine the combined role of Curie impurities and dilution in the behavior of uniform susceptibility. We also study the changes in specific heat and entropy with various anisotropies. Their relevance to newly discovered materials ZnCu3(OH)6Cl2 is explored. We find that the magnetic susceptibility is well described by about 6 percent impurity and dilution. We also find that the entropy difference between the material and KLHM is well described by the DM parameter D_z/J~0.1.

cond-mat.str-el↗

Pnictides as frustrated quantum antiferromagnet close to a quantum phase transition

We present a detailed description of the dynamics of the magnetic modes in the recently discovered superconducting pnictides using reliable self-consistent spin-wave theory and series expansion. Contrary to linear spin-wave theory, no gapless mode occurs at the Néel wave vector. We discuss the scenario that the static magnetic moment is strongly reduced by magnetic fluctuations arising from the vicinity to a quantum phase transition. Smoking gun experiments to verify this scenario are proposed and possible results are predicted. Intriguingly in this scenario, the structural transition at finite temperature would be driven by an Ising transition in directional degrees of freedom.

cond-mat.supr-con↗

Triplet and Singlet Excitations in the Valence Bond Crystal Phase of Kagome Lattice Heisenberg Model

A proposed ground state for the Kagome Lattice Heisenberg Model (KLHM) consists of a Valence Bond Crystal (VBC) with a 36-site unit cell. We calculate the low-lying triplet and singlet excitations in the VBC phase for the infinite-lattice model and for the 36-site cluster. For the infinite lattice, the lowest triplet excitation is found to have a spin gap of approximately $0.08 \pm 0.02 J$ and a bandwidth of only about $0.01 J$. For the 36-site cluster, consisting of a single unit cell with periodic boundary conditions, there are substantial finite-size effects: the spin gap there is estimated to be approximately $0.2 J$, close to the exact diagonalization result of $0.164 J$. The triplet excitations attract one another and form many bound states in the spin-singlet channel. We find a large number of such bound states for the 36-site cluster, many of which appear to lie below the spin gap, again in agreement with the results from exact diagonalization.

cond-mat.str-el↗

Ground State of the Kagome Lattice Heisenberg Antiferromagnet

Using series expansions around the dimer limit, we show that the ground state of the Heisenberg Antiferromagnet on the Kagome Lattice appears to be a Valence Bond Crystal (VBC) with a 36-site unit cell, and an energy per site of $E/J=-0.433\pm0.001$. It is a honeycomb lattice of `perfect hexagons' as discussed by Nikolic and Senthil. The energy difference between the ground state and other ordered states with the maximum number of `perfect hexagons', such as a stripe-ordered state, is of order $0.001 J$. The energy of the 36-site system with periodic boundary conditions is further lowered by an amount of $0.005\pm 0.001 J$, consistent with Exact Diagonalization. Every unit cell of the VBC has two singlet states whose degeneracy is not lifted to $6th$ order in the expansion. We estimate this energy difference to be smaller than $0.001 J$. Two leading orders of perturbation theory find the lowest-energy triplet excitations to be dispersionless and confined to the `perfect hexagons'.

cond-mat.str-el↗

Kagome lattice antiferromagnets and Dzyaloshinsky-Moriya interactions

We study the consequences of in-plane (D_p) and out-of-plane (D_z) Dzyaloshinsky-Moriya (DM) interactions on the thermodynamic properties of spin-1/2} Heisenberg model on the kagome lattice using numerical linked cluster expansions and exact diagonalization, and contrast them with those of other perturbations such as exchange anisotropy and dilution. We find that different combinations of the DM anisotropies lead to a wide variety of thermodynamic behavior, which are quite distinct from those of most other perturbations. We argue that the sudden upturn seen experimentally in the susceptibility of the material ZnCu3(OH)6Cl2 can be understood in terms of Dzyaloshinsky-Moriya anisotropies with D_p>|D_z|. We also show that the measured specific heat of the material puts further constraints on the allowed DM parameters.

cond-mat.str-el↗

Numerical Linked-Cluster Algorithms. I. Spin systems on square, triangular, and kagome lattices

We discuss recently introduced numerical linked-cluster (NLC) algorithms that allow one to obtain temperature-dependent properties of quantum lattice models, in the thermodynamic limit, from exact diagonalization of finite clusters. We present studies of thermodynamic observables for spin models on square, triangular, and kagome lattices. Results for several choices of clusters and extrapolations methods, that accelerate the convergence of NLC, are presented. We also include a comparison of NLC results with those obtained from exact analytical expressions (where available), high-temperature expansions (HTE), exact diagonalization (ED) of finite periodic systems, and quantum Monte Carlo simulations.For many models and properties NLC results are substantially more accurate than HTE and ED.

cond-mat.stat-mech↗

Numerical Linked-Cluster Algorithms. II. t-J models on the square lattice

We discuss the application of a recently introduced numerical linked-cluster (NLC) algorithm to strongly correlated itinerant models. In particular, we present a study of thermodynamic observables: chemical potential, entropy, specific heat, and uniform susceptibility for the t-J model on the square lattice, with J/t=0.5 and 0.3. Our NLC results are compared with those obtained from high-temperature expansions (HTE) and the finite-temperature Lanczos method (FTLM). We show that there is a sizeable window in temperature where NLC results converge without extrapolations whereas HTE diverges. Upon extrapolations, the overall agreement between NLC, HTE, and FTLM is excellent in some cases down to 0.25t. At intermediate temperatures NLC results are better controlled than other methods, making it easier to judge the convergence and numerical accuracy of the method.

cond-mat.str-el↗

Magnetic Susceptibility of the Kagome Antiferromagnet ZnCu3(OH)6Cl2

We analyze the experimental data for the magnetic susceptibility of the material ZnCu3(OH)6Cl2 in terms of the Kagome Lattice Heisenberg model (KLHM), discussing possible role of impurity spins, dilution, exchange anisotropy, and both out-of-plane and in-plane Dzyaloshinsky-Moriya (DM) anisotropies, with explicit theoretical calculations using the Numerical Linked Cluster (NLC) method and exact diagonalization (ED). The high-temperature experimental data are well described by the pure Heisenberg model with J=170 K. We show that the sudden upturn in the susceptibility around T=75 K is due to DM interactions. We also observe that at intermediate temperatures, below T=J, our calculated susceptibility for KLHM fits well with a power law T^{-0.25}.

cond-mat.str-el↗

Collective excitations of hard-core Bosons at half filling on square and triangular lattices: Development of roton minima and collapse of roton gap

We study ground state properties and excitation spectra for hard-core Bosons on square and triangular lattices, at half filling, using series expansion methods. Nearest-neighbor repulsion between the Bosons leads to the development of short-range density order at the antiferromagnetic wavevector, and simultaneously a roton minima in the density excitation spectra. On the square-lattice, the model maps on to the well studied XXZ model, and the roton gap collapses to zero precisely at the Heisenberg symmetry point, leading to the well known spectra for the Heisenberg antiferromagnet. On the triangular-lattice, the collapse of the roton gap signals the onset of the supersolid phase. Our results suggest that the transition from the superfluid to the supersolid phase maybe weakly first order. We also find several features in the density of states, including two-peaks and a sharp discontinuity, which maybe observable in experimental realization of such systems.

cond-mat.str-el↗

Excitation spectra and ground state properties of the layered spin-1/2 frustrated antiferromagnets Cs_2CuCl_4 and Cs_2CuBr_4

We use series expansion methods to study ground- and excited-state properties in the helically ordered phase of spin-1/2 frustrated antiferromagnets on an anisotropic triangular lattice. We calculate the ground state energy, ordering wavevector, sublattice magnetization and one-magnon excitation spectrum for parameters relevant to Cs_2CuCl_4 and Cs_2CuBr_4. Both materials are modeled in terms of a Heisenberg model with spatially anisotropic exchange constants; for Cs_2CuCl_4 we also take into account the additional Dzyaloshinskii-Moriya (DM) interaction. We compare our results for Cs_2CuCl_4 with unpolarized neutron scattering experiments and find good agreement. In particular, the large quantum renormalizations of the one-magnon dispersion are well accounted for in our analysis, and inclusion of the DM interaction brings the theoretical predictions for the ordering wavevector and the magnon dispersion closer to the experimental results.

cond-mat.str-el↗

Numerical Linked-Cluster Approach to Quantum Lattice Models

We present a novel algorithm that allows one to obtain temperature dependent properties of quantum lattice models in the thermodynamic limit from exact diagonalization of small clusters. Our Numerical Linked Cluster (NLC) approach provides a systematic framework to assess finite-size effects and is valid for any quantum lattice model. Unlike high temperature expansions (HTE), which have a finite radius of convergence in inverse temperature, these calculations are accurate at all temperatures provided the range of correlations is finite. We illustrate the power of our approach studying spin models on {\it kagomé}, triangular, and square lattices.

cond-mat.str-el↗

Excitation spectra of the spin-1/2 triangular-lattice Heisenberg antiferromagnet

We use series expansion methods to calculate the dispersion relation of the one-magnon excitations for the spin-1/2 triangular-lattice nearest-neighbor Heisenberg antiferromagnet above a three-sublattice ordered ground state. Several striking features are observed compared to the classical (large-S) spin-wave spectra. Whereas at low energies the dispersion is only weakly renormalized by quantum fluctuations, significant anomalies are observed at high energies. In particular, we find roton-like minima at special wave-vectors and strong downward renormalization in large parts of the Brillouin zone, leading to very flat or dispersionless modes. We present detailed comparison of our calculated excitation energies in the Brillouin zone with the spin-wave dispersion to order 1/S calculated recently by Starykh, Chubukov, and Abanov [cond-mat/0608002]. We find many common features but also some quantitative and qualitative differences. We show that at temperatures as low as 0.1J the thermally excited rotons make a significant contribution to the entropy. Consequently, unlike for the square lattice model, a non-linear sigma model description of the finite-temperature properties is only applicable at extremely low temperatures.

cond-mat.str-el↗

Anomalous Excitation Spectra of Frustrated Quantum Antiferromagnets

We use series expansions to study the excitation spectra of spin-1/2 antiferromagnets on anisotropic triangular lattices. For the isotropic triangular lattice model (TLM) the high-energy spectra show several anomalous features that differ strongly from linear spin-wave theory (LSWT). Even in the Neel phase, the deviations from LSWT increase sharply with frustration, leading to roton-like minima at special wavevectors. We argue that these results can be interpreted naturally in a spinon language, and provide an explanation for the previously observed anomalous finite-temperature properties of the TLM. In the coupled-chains limit, quantum renormalizations strongly enhance the one-dimensionality of the spectra, in agreement with experiments on Cs_2CuCl_4.

cond-mat.str-el↗

Temperature Dependence of the Magnetic Susceptibility for Triangular-Lattice Antiferromagnets with spatially anisotropic exchange constants

We present the temperature dependence of the uniform susceptibility of spin-half quantum antiferromagnets on spatially anisotropic triangular-lattices, using high temperature series expansions. We consider a model with two exchange constants, $J_1$ and $J_2$ on a lattice that interpolates between the limits of a square-lattice ($J_1=0$), a triangular-lattice ($J_2=J_1$), and decoupled linear chains ($J_2=0$). In all cases, the susceptibility which has a Curie-Weiss behavior at high temperatures, rolls over and begins to decrease below a peak temperature, $T_p$. Scaling the exchange constants to get the same peak temperature, shows that the susceptibilities for the square-lattice and linear chain limits have similar magnitudes near the peak. Maximum deviation arises near the triangular-lattice limit, where frustration leads to much smaller susceptibility and with a flatter temperature dependence. We compare our results to the inorganic materials Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ and to a number of organic molecular crystals. We find that the former (Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$) are weakly frustrated and their exchange parameters determined through the temperature dependence of the susceptibility are in agreement with neutron-scattering measurements. In contrast, the organic materials are strongly frustrated with exchange parameters near the isotropic triangular-lattice limit.

cond-mat.str-el↗

Magnon and Hole Excitations in the Two-Dimensional Half-filled Hubbard Model

Spin and hole excitation spectra and spectral weights are calculated for the half-filled Hubbard model, as a function of $t/U$. We find that the high energy spin spectra are sensitive to charge fluctuations. The energy difference $Δ(π,0)- Δ(π/2,π/2)$, which is negative for the Heisenberg model, changes sign at a fairly small $t/U\approx 0.053(5)$. The hole bandwidth is proportional to $J$, and considerably larger than in the t-J models. It has a minimum at ($π/2,π/2$) and a very weak dispersion along the antiferromagnetic zone boundary. A good fit to the measured spin spectra in La$_2$CuO$_4$ at $T=10K$ is obtained with the parameter values $U=3.1{\rm eV}$, $t=0.35{\rm eV}$.

cond-mat.str-el↗

Modeling Amyloid Beta Peptide Insertion into Lipid Bilayers

Inspired by recent suggestions that the Alzheimer's amyloid beta peptide (A beta) can insert into cell membranes and form harmful ion channels, we model insertion of the 40 and 42 residue forms of the peptide into cell membranes using a Monte Carlo code which is specific at the amino acid level. We examine insertion of the regular A-beta peptide as well as mutants causing familial Alzheimer's disease, and find that all but one of the mutants change the insertion behavior by causing the peptide to spend more simulation steps in only one leaflet of the bilayer. We also find that A-beta 42, because of the extra hydrophobic residues relative to A-beta 40, is more likely to adopt this conformation than A-beta 40 in both wild-type and mutant forms. We argue qualitatively why these effects happen. Here, we present our results and develop the hypothesis that this partial insertion increases the probability of harmful channel formation. This hypothesis can partly explain why these mutations are neurotoxic simply due to peptide insertion behavior. We further apply this model to various artificial A-beta mutants which have been examined experimentally, and offer testable experimental predictions contrasting the roles of aggregation and insertion with regard to toxicity of A-beta mutants. These can be used through further experiments to test our hypothesis.

physics.bio-ph↗

Criticality in coupled quantum spin-chains with competing ladder-like and two-dimensional couplings

Motivated by the geometry of spins in the material CaCu$_2$O$_3$, we study a two-layer, spin-half Heisenberg model, with nearest-neighbor exchange couplings J and α*J along the two axes in the plane and a coupling J_\perp perpendicular to the planes. We study these class of models using the Stochastic Series Expansion (SSE) Quantum Monte Carlo simulations at finite temperatures and series expansion methods at T=0. The critical value of the interlayer coupling, J_\perp^c, separating the N{é}el ordered and disordered ground states, is found to follow very closely a square root dependence on $α$. Both T=0 and finite-temperature properties of the model are presented.

cond-mat.str-el↗