Thermodynamic properties of the Shastry-Sutherland model from quantum Monte Carlo simulations

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S=1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamiltonian in the diagonal dimer basis leads to a sign problem that becomes negligible at low temperatures for small and intermediate values of the ratio of the inter- and intradimer couplings. This is a consequence of the fact that the product state of dimer singlets is the exact ground state both of the extended Shastry-Sutherland model and of a corresponding "sign-problem-free" model, obtained by changing the signs of all positive off-diagonal matrix elements in the dimer basis. By exploiting this insight, we map the sign problem throughout the extended parameter space from the Shastry-Sutherland to the fully frustrated bilayer model and compare it with the phase diagram computed by tensor-network methods. We use QMC to compute with high accuracy the temperature dependence of the magnetic specific heat and susceptibility of the Shastry-Sutherland model for large systems up to a coupling ratio of 0.526(1) and down to zero temperature. For larger coupling ratios, our QMC results assist us in benchmarking the evolution of the thermodynamic properties by systematic comparison with exact diagonalization calculations and interpolated high-temperature series expansions.Comment: 13 pages including 10 figures; published version with minor changes and correction

Quantum Criticality of an Ising-like Spin-1/2 Antiferromagnetic Chain in Transverse Magnetic Field

We report on magnetization, sound velocity, and magnetocaloric-effect measurements of the Ising-like spin-1/2 antiferromagnetic chain system BaCo$_2$V$_2$O$_8$ as a function of temperature down to 1.3 K and applied transverse magnetic field up to 60 T. While across the N\'{e}el temperature of $T_N\sim5$ K anomalies in magnetization and sound velocity confirm the antiferromagnetic ordering transition, at the lowest temperature the field-dependent measurements reveal a sharp softening of sound velocity $v(B)$ and a clear minimum of temperature $T(B)$ at $B^{c,3D}_\perp=21.4$ T, indicating the suppression of the antiferromagnetic order. At higher fields, the $T(B)$ curve shows a broad minimum at $B^c_\perp = 40$ T, accompanied by a broad minimum in the sound velocity and a saturation-like magnetization. These features signal a quantum phase transition which is further characterized by the divergent behavior of the Gr\"{u}neisen parameter $\Gamma_B \propto (B-B^{c}_\perp)^{-1}$. By contrast, around the critical field, the Gr\"{u}neisen parameter converges as temperature decreases, pointing to a quantum critical point of the one-dimensional transverse-field Ising model.Comment: Phys. Rev. Lett., to appea

Competition between intermediate plaquette phases in SrCu2_2(BO3_3)2_2 under pressure

Building on the growing evidence based on NMR, magnetization, neutron scattering, ESR, and specific heat that, under pressure, SrCu$_2$(BO$_3$)$_2$ has an intermediate phase between the dimer and the N\'eel phase, we study the competition between two candidate phases in the context of a minimal model that includes two types of intra- and inter-dimer interactions without enlarging the unit cell. We show that the empty plaquette phase of the Shastry-Sutherland model is quickly replaced by a quasi-1D full plaquette phase when intra- and/or inter-dimer couplings take different values, and that this full plaquette phase is in much better agreement with available experimental data than the empty plaquette one.Comment: 19 page

Convergence of the Magnus series

The Magnus series is an infinite series which arises in the study of linear ordinary differential equations. If the series converges, then the matrix exponential of the sum equals the fundamental solution of the differential equation. The question considered in this paper is: When does the series converge? The main result establishes a sufficient condition for convergence, which improves on several earlier results.Comment: 11 pages; v2: added justification for conjecture, minor clarifications and correction

Near-field interactions between metal nanoparticle surface plasmons and molecular excitons in thin-films: part I: absorption

In this and the following paper (parts I and II, respectively), we systematically study the interactions between surface plasmons of metal nanoparticles (NPs) with excitons in thin-films of organic media. In an effort to exclusively probe near-field interactions, we utilize spherical Ag NPs in a size-regime where far-field light scattering is negligibly small compared to absorption. In part I, we discuss the effect of the presence of these Ag NPs on the absorption of the embedding medium by means of experiment, numerical simulations, and analytical calculations, all shown to be in good agreement. We observe absorption enhancement in the embedding medium due to the Ag NPs with a strong dependence on the medium permittivity, the spectral position relative to the surface plasmon resonance frequency, and the thickness of the organic layer. By introducing a low index spacer layer between the NPs and the organic medium, this absorption enhancement is experimentally confirmed to be a near field effect In part II, we probe the impact of the Ag NPs on the emission of organic molecules by time-resolved and steady-state photoluminescence measurements

Spectroscopic investigation of the deeply buried Cu In,Ga S,Se 2 Mo interface in thin film solar cells

The Cu In,Ga S,Se 2 Mo interface in thin film solar cells has been investigated by surface sensitive photoelectron spectroscopy, bulk sensitive X ray emission spectroscopy, and atomic force microscopy. It is possible to access this deeply buried interface by using a suitable lift off technique, which allows to investigate the back side of the absorber layer as well as the front side of the Mo back contact. We find a layer of Mo S,Se 2 on the surface of the Mo back contact and a copper poor stoichiometry at the back side of the Cu In,Ga S,Se 2 absorber. Furthermore, we observe that the Na content at the Cu In,Ga S,Se 2 Mo interface as well as at the inner grain boundaries in the back contact region is significantly lower than at the absorber front surfac

Differential Scanning Fluorometry Signatures as Indicators of Enzyme Inhibitor Mode of Action: Case Study of Glutathione S-Transferase

Differential scanning fluorometry (DSF), also referred to as fluorescence thermal shift, is emerging as a convenient method to evaluate the stabilizing effect of small molecules on proteins of interest. However, its use in the mechanism of action studies has received far less attention. Herein, the ability of DSF to report on inhibitor mode of action was evaluated using glutathione S-transferase (GST) as a model enzyme that utilizes two distinct substrates and is known to be subject to a range of inhibition modes. Detailed investigation of the propensity of small molecule inhibitors to protect GST from thermal denaturation revealed that compounds with different inhibition modes displayed distinct thermal shift signatures when tested in the presence or absence of the enzyme's native co-substrate glutathione (GSH). Glutathione-competitive inhibitors produced dose-dependent thermal shift trendlines that converged at high compound concentrations. Inhibitors acting via the formation of glutathione conjugates induced a very pronounced stabilizing effect toward the protein only when GSH was present. Lastly, compounds known to act as noncompetitive inhibitors exhibited parallel concentration-dependent trends. Similar effects were observed with human GST isozymes A1-1 and M1-1. The results illustrate the potential of DSF as a tool to differentiate diverse classes of inhibitors based on simple analysis of co-substrate dependency of protein stabilization