Plane flame furnace combustion tests on JPL desulfurized coal

The combustion characteristics of three raw bituminous (PSOC-282 and 276) and subbituminous (PSOC-230) coals, the raw coals partially desulfurized (ca -60%) by JPL chlorinolysis, and the chlorinated coals more completely desulfurized (ca -75%) by JPL hydrodesulfurization were determined. The extent to which the combustion characteristics of the untreated coals were altered upon JPL sulfur removal was examined. Combustion conditions typical of utility boilers were simulated in the plane flame furnace. Upon decreasing the parent coal voltaile matter generically by 80% and the sulfur by 75% via the JPL desulfurization process, ignition time was delayed 70 fold, burning velocity was retarded 1.5 fold, and burnout time was prolonged 1.4 fold. Total flame residence time increased 2.3 fold. The JPL desulfurization process appears to show significant promise for producing technologically combustible and clean burning (low SO3) fuels

Effects of two loop contributions in the pseudofermion functional renormalization group method for quantum spin systems

We implement an extension of the pseudofermion functional renormalization group method for quantum spin systems that takes into account two loop diagrammatic contributions. An efficient numerical treatment of the additional terms is achieved within a nested graph construction which recombines different one loop interaction channels. In order to be fully self consistent with respect to self energy corrections, we also include certain three loop terms of Katanin type. We first apply this formalism to the antiferromagnetic J1 amp; 8722;J2 Heisenberg model on the square lattice and benchmark our results against the previous one loop plus Katanin approach. Even though the renormalization group RG equations undergo significant modifications when including the two loop terms, the magnetic phase diagram, comprising N el ordered and collinear ordered phases separated by a magnetically disordered regime, remains remarkably unchanged. Only the boundary position between the disordered and the collinear phases is found to be moderately affected by two loop terms. On the other hand, critical RG scales, which we associate with critical temperatures Tc, are reduced by a factor of 2 indicating that the two loop diagrams play a significant role in enforcing the Mermin Wagner theorem. Improved estimates for critical temperatures are also obtained for the Heisenberg ferromagnet on the three dimensional simple cubic lattice where errors in Tc are reduced by 34 . These findings have important implications for the quantum phase diagrams calculated within the previous one loop plus Katanin approach which turn out to be already well converge

Functional renormalization group analysis of Dzyaloshinsky Moriya and Heisenberg spin interactions on the kagome lattice

We investigate the effects of Dzyaloshinsky-Moriya (DM) interactions on the frustrated $J_1$-$J_2$ kagome-Heisenberg model using the pseudo-fermion functional-renormalization-group (PFFRG) technique. In order to treat the off-diagonal nature of DM interactions, we develop an extended PFFRG scheme. We benchmark this approach in parameter regimes that have previously been studied with other methods and find good agreement of the magnetic phase diagram. Particularly, finite DM interactions are found to stabilize all types of non-collinear magnetic orders of the $J_1$-$J_2$ Heisenberg model ($\mathbf{q}=0$, $\sqrt{3}\times\sqrt{3}$, and cuboc orders) and shrink the extents of magnetically disordered phases. We discuss our results in the light of the mineral {\it herbertsmithite} which has been experimentally predicted to host a quantum spin liquid at low temperatures. Our PFFRG data indicates that this material lies in close proximity to a quantum critical point. In parts of the experimentally relevant parameter regime for {\it herbertsmithite}, the spin-correlation profile is found to be in good qualitative agreement with recent inelastic-neutron-scattering data

Matrix measures and random walks

In this paper we study the connection between matrix measures and random walks with a tridiagonal block transition matrix. We derive sufficient conditions such that the blocks of the n-step transition matrix of the Markov chain can be represented as integrals with respect to a matrix valued spectral measure. Several stochastic properties of the processes are characterized by means of this matrix measure. In many cases this measure is supported in the interval [-1, 1]. The results are illustrated by several examples including random walks on a grid and the embedded chain of a queuing system. --Markov chain,block tridiagonal transition matrix,spectral measure,matrix measure,quasi birth and death processes,canonical moments

Relevance of the Heisenberg-Kitaev model for the honeycomb lattice iridates A_2IrO_3

Combining thermodynamic measurements with theoretical density functional and thermodynamic calculations we demonstrate that the honeycomb lattice iridates A2IrO3 (A = Na, Li) are magnetically ordered Mott insulators where the magnetism of the effective spin-orbital S = 1/2 moments can be captured by a Heisenberg-Kitaev (HK) model with Heisenberg interactions beyond nearest-neighbor exchange. Experimentally, we observe an increase of the Curie-Weiss temperature from \theta = -125 K for Na2IrO3 to \theta = -33 K for Li2IrO3, while the antiferromagnetic ordering temperature remains roughly the same T_N = 15 K for both materials. Using finite-temperature functional renormalization group calculations we show that this evolution of \theta, T_N, the frustration parameter f = \theta/T_N, and the zig-zag magnetic ordering structure suggested for both materials by density functional theory can be captured within this extended HK model. Combining our experimental and theoretical results, we estimate that Na2IrO3 is deep in the magnetically ordered regime of the HK model (\alpha \approx 0.25), while Li2IrO3 appears to be close to a spin-liquid regime (0.6 < \alpha < 0.7).Comment: Version accepted for publication in PRL. Additional DFT and thermodynamic calculations have been included. 6 pages of supplementary material include

Signatures of a gearwheel quantum spin liquid in a spin-12\frac{1}{2} pyrochlore molybdate Heisenberg antiferromagnet

We theoretically investigate the low-temperature phase of the recently synthesized Lu$_2$Mo$_2$O$_5$N$_2$ material, an extraordinarily rare realization of a $S=1/2$ three-dimensional pyrochlore Heisenberg antiferromagnet in which Mo$^{5+}$ are the $S=1/2$ magnetic species. Despite a Curie-Weiss temperature ($\Theta_{\rm CW}$) of $-121(1)$ K, experiments have found no signature of magnetic ordering $or$ spin freezing down to $T^*\approx0.5$ K. Using density functional theory, we find that the compound is well described by a Heisenberg model with exchange parameters up to third nearest neighbors. The analysis of this model via the pseudofermion functional renormalization group method reveals paramagnetic behavior down to a temperature of at least $T=|\Theta_{\rm CW}|/100$, in agreement with the experimental findings hinting at a possible three-dimensional quantum spin liquid. The spin susceptibility profile in reciprocal space shows momentum-dependent features forming a "gearwheel" pattern, characterizing what may be viewed as a molten version of a chiral noncoplanar incommensurate spiral order under the action of quantum fluctuations. Our calculated reciprocal space susceptibility maps provide benchmarks for future neutron scattering experiments on single crystals of Lu$_2$Mo$_2$O$_5$N$_2$.Comment: Published version. Main paper (6 pages, 3 figures) + Supplemental Material (4 pages, 3 figures, 1 table

Absence of ferromagnetism in V-implanted ZnO single crystals

The structural and magnetic properties of V doped ZnO are presented. V ions were introduced into hydrothermal ZnO single crystals by ion implantation with fluences of 1.2*10^16 to 6*10^16 cm^-2. Post-implantation annealing was performed in high vacuum from 823 K to 1023 K. The ZnO host material still partly remains in a crystalline state after irradiation, and is partly recovered by annealing. The V ions show a thermal mobility as revealed by depth profile Auger electron spectroscopy. Synchrotron radiation x-ray diffraction revealed no secondary phase formation which indicates the substitution of V onto Zn site. However in all samples no pronounced ferromagnetism was observed down to 5 K by a superconducting quantum interference device magnetometer.Comment: 13 pages, 4 figs, MMM conference 2007, accepted by J. Appl. Phy

Ground-state properties of the spin-1/2 antiferromagnetic Heisenberg model on the triangular lattice: A variational study based on entangled-plaquette states

We study, on the basis of the general entangled-plaquette variational ansatz, the ground-state properties of the spin-1/2 antiferromagnetic Heisenberg model on the triangular lattice. Our numerical estimates are in good agreement with available exact results and comparable, for large system sizes, to those computed via the best alternative numerical approaches, or by means of variational schemes based on specific (i.e., incorporating problem dependent terms) trial wave functions. The extrapolation to the thermodynamic limit of our results for lattices comprising up to N=324 spins yields an upper bound of the ground-state energy per site (in units of the exchange coupling) of $-0.5458(2)$ [$-0.4074(1)$ for the XX model], while the estimated infinite-lattice order parameter is $0.3178(5)$ (i.e., approximately 64% of the classical value).Comment: 8 pages, 3 tables, 2 figure