Ab Initio Simulation of the Nodal Surfaces of Heisenberg Antiferromagnets

The spin-half Heisenberg antiferromagnet (HAF) on the square and triangular lattices is studied using the coupled cluster method (CCM) technique of quantum many-body theory. The phase relations between different expansion coefficients of the ground-state wave function in an Ising basis for the square lattice HAF is exactly known via the Marshall-Peierls sign rule, although no equivalent sign rule has yet been obtained for the triangular lattice HAF. Here the CCM is used to give accurate estimates for the Ising-expansion coefficients for these systems, and CCM results are noted to be fully consistent with the Marshall-Peierls sign rule for the square lattice case. For the triangular lattice HAF, a heuristic rule is presented which fits our CCM results for the Ising-expansion coefficients of states which correspond to two-body excitations with respect to the reference state. It is also seen that Ising-expansion coefficients which describe localised, $m$-body excitations with respect to the reference state are found to be highly converged, and from this result we infer that the nodal surface of the triangular lattice HAF is being accurately modeled. Using these results, we are able to make suggestions regarding possible extensions of existing quantum Monte Carlo simulations for the triangular lattice HAF.Comment: 24 pages, Latex, 3 postscript figure

Microstructure, magneto-transport and magnetic properties of Gd-doped magnetron-sputtered amorphous carbon

The magnetic rare earth element gadolinium (Gd) was doped into thin films of amorphous carbon (hydrogenated \textit{a}-C:H, or hydrogen-free \textit{a}-C) using magnetron co-sputtering. The Gd acted as a magnetic as well as an electrical dopant, resulting in an enormous negative magnetoresistance below a temperature ($T'$). Hydrogen was introduced to control the amorphous carbon bonding structure. High-resolution electron microscopy, ion-beam analysis and Raman spectroscopy were used to characterize the influence of Gd doping on the \textit{a-}Gd$_x$C$_{1-x}$(:H$_y$) film morphology, composition, density and bonding. The films were largely amorphous and homogeneous up to $x$=22.0 at.%. As the Gd doping increased, the $sp^{2}$-bonded carbon atoms evolved from carbon chains to 6-member graphitic rings. Incorporation of H opened up the graphitic rings and stabilized a $sp^{2}$-rich carbon-chain random network. The transport properties not only depended on Gd doping, but were also very sensitive to the $sp^{2}$ ordering. Magnetic properties, such as the spin-glass freezing temperature and susceptibility, scaled with the Gd concentration.Comment: 9 figure

Phase Transitions in the Spin-Half J_1--J_2 Model

The coupled cluster method (CCM) is a well-known method of quantum many-body theory, and here we present an application of the CCM to the spin-half J_1--J_2 quantum spin model with nearest- and next-nearest-neighbour interactions on the linear chain and the square lattice. We present new results for ground-state expectation values of such quantities as the energy and the sublattice magnetisation. The presence of critical points in the solution of the CCM equations, which are associated with phase transitions in the real system, is investigated. Completely distinct from the investigation of the critical points, we also make a link between the expansion coefficients of the ground-state wave function in terms of an Ising basis and the CCM ket-state correlation coefficients. We are thus able to present evidence of the breakdown, at a given value of J_2/J_1, of the Marshall-Peierls sign rule which is known to be satisfied at the pure Heisenberg point (J_2 = 0) on any bipartite lattice. For the square lattice, our best estimates of the points at which the sign rule breaks down and at which the phase transition from the antiferromagnetic phase to the frustrated phase occurs are, respectively, given (to two decimal places) by J_2/J_1 = 0.26 and J_2/J_1 = 0.61.Comment: 28 pages, Latex, 2 postscript figure

High-Order Coupled Cluster Method Calculations for the Ground- and Excited-State Properties of the Spin-Half XXZ Model

In this article, we present new results of high-order coupled cluster method (CCM) calculations, based on a N\'eel model state with spins aligned in the $z$-direction, for both the ground- and excited-state properties of the spin-half {\it XXZ} model on the linear chain, the square lattice, and the simple cubic lattice. In particular, the high-order CCM formalism is extended to treat the excited states of lattice quantum spin systems for the first time. Completely new results for the excitation energy gap of the spin-half {\it XXZ} model for these lattices are thus determined. These high-order calculations are based on a localised approximation scheme called the LSUB$m$ scheme in which we retain all $k$-body correlations defined on all possible locales of $m$ adjacent lattice sites ($k \le m$). The ``raw'' CCM LSUB$m$ results are seen to provide very good results for the ground-state energy, sublattice magnetisation, and the value of the lowest-lying excitation energy for each of these systems. However, in order to obtain even better results, two types of extrapolation scheme of the LSUB$m$ results to the limit $m \to \infty$ (i.e., the exact solution in the thermodynamic limit) are presented. The extrapolated results provide extremely accurate results for the ground- and excited-state properties of these systems across a wide range of values of the anisotropy parameter.Comment: 31 Pages, 5 Figure

Influence of quantum fluctuations on zero-temperature phase transitions between collinear and noncollinear states in frustrated spin systems

We study a square-lattice spin-half Heisenberg model where frustration is introduced by competing nearest-neighbor bonds of different signs. We discuss the influence of quantum fluctuations on the nature of the zero-temperature phase transitions from phases with collinear magnetic order at small frustration to phases with noncollinear spiral order at large frustration. We use the coupled cluster method (CCM) for high orders of approximation (up to LSUB6) and the exact diagonalization of finite systems (up to 32 sites) to calculate ground-state properties. The role of quantum fluctuations is examined by comparing the ferromagnetic-spiral and the antiferromagnetic-spiral transition within the same model. We find clear evidence that quantum fluctuations prefer collinear order and that they may favour a first order transition instead of a second order transition in case of no quantum fluctuations.Comment: 6 pages, 6 Postscipt figures; Accepted for publication in Phys. Rev.

Codeword stabilized quantum codes: algorithm and structure

The codeword stabilized ("CWS") quantum codes formalism presents a unifying approach to both additive and nonadditive quantum error-correcting codes (arXiv:0708.1021). This formalism reduces the problem of constructing such quantum codes to finding a binary classical code correcting an error pattern induced by a graph state. Finding such a classical code can be very difficult. Here, we consider an algorithm which maps the search for CWS codes to a problem of identifying maximum cliques in a graph. While solving this problem is in general very hard, we prove three structure theorems which reduce the search space, specifying certain admissible and optimal ((n,K,d)) additive codes. In particular, we find there does not exist any ((7,3,3)) CWS code though the linear programming bound does not rule it out. The complexity of the CWS search algorithm is compared with the contrasting method introduced by Aggarwal and Calderbank (arXiv:cs/0610159).Comment: 11 pages, 1 figur

First-principles study of vibrational and dielectric properties of {\beta}-Si3N4

First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge tensors for each atom, dielectric constants, using density functional perturbation theory, are reported. The fully relaxed structural parameters are found to be in good agreement with experimental data. All optic modes are identified and agreement of theory with experiment is excellent. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that high-frequency modes mainly contribute to the lattice dielectric constant.Comment: 15pages, 1 figure, 5 table

Entanglement in the dispersive interaction of trapped ions with a quantized field

The mode-mode entanglement between trapped ions and cavity fields is investigated in the dispersive regime. We show how a simple initial preparation of Gaussian coherent states and a postselection may be used to generate motional non-local mesoscopic states (NLMS) involving ions in different traps. We also present a study of the entanglement induced by dynamical Stark-shifts considering a cluster of N-trapped ions. In this case, all entanglement is due to the dependence of the Stark-shifts on the ions' state of motion manifested as a cross-Kerr interaction between each ion and the field.Comment: 10 pages, 5 figures, corrected typo