Search arXivSearch

arXiv subjects

R. Sinclair

Publications and source records attributed to R. Sinclair.

17 recordsLinked to original sources

Magnetic order and spin liquid behavior in [Mo3+]^{11+} triangular magnets

Molecular magnets based on [Mo$_3$]$^{11+}$ units with one unpaired electron per trimer have attracted recent interest due to the identification of quantum spin liquid candidacy in some family members. Here, we present comprehensive measurements on polycrystalline samples of ZnScMo$_3$O$_8$, MgScMo$_3$O$_8$, and Na$_3$Sc$_2$Mo$_5$O$_{16}$ with the same Mo$_3$O$_{13}$ magnetic building blocks. The crystal structures are characterized with x-ray or neutron powder diffraction and the magnetic ground states are determined by performing ac and dc susceptibility, specific heat, neutron powder diffraction, and $\mu$SR measurements. Our work indicates that ZnScMo$_3$O$_8$ and MgScMo$_3$O$_8$ have ferromagnetic Curie-Weiss temperatures of 18.5 K and 11.9 K, ordered ground states with net moments (low-moment ferromagnetism or canted antiferromagnetism), and zero field ordering temperatures of $T_c =$ 6 K and $<$ 2 K respectively. On the other hand, Na$_3$Sc$_2$Mo$_5$O$_{16}$ hosts a dynamical magnetic ground state with no evidence for magnetic ordering or spin freezing down to 20 mK despite an antiferromagnetic Curie-Weiss temperature of -36.2 K, and therefore is a candidate for quantum spin liquid behavior. By comparing the present results to past work on the same family of materials, we construct a phase diagram which illustrates that the magnetic ground states of these Mo-based molecular magnets are very sensitive to small changes in the nearest neighbor Mo-Mo distance.

cond-mat.str-el

VECMAtk: A Scalable Verification, Validation and Uncertainty Quantification Toolkit for Scientific Simulations

We present the VECMA toolkit (VECMAtk), a flexible software environment for single and multiscale simulations that introduces directly applicable and reusable procedures for verification, validation (V&V), sensitivity analysis (SA) and uncertainty quantification (UQ). It enables users to verify key aspects of their applications, systematically compare and validate the simulation outputs against observational or benchmark data, and run simulations conveniently on any platform from the desktop to current multi-petascale computers. In this sequel to our paper on VECMAtk which we presented last year, we focus on a range of functional and performance improvements that we have introduced, cover newly introduced components, and applications examples from seven different domains such as conflict modelling and environmental sciences. We also present several implemented patterns for UQ/SA and V&V, and guide the reader through one example concerning COVID-19 modelling in detail.

cs.MS

Orbital competition of Mn3+ and V3+ ions in Mn1+xV2-xO4

The structure and magnetic properties of Mn1+xV2-xO4 (0 a) phase transition was observed. For x > 0.3, the system maintained the tetragonal lattice. The collinear and noncollinear magnetic transition was also observed for all compositions. To reveal the dynamics of the ground state, first principle simulation was applied to not only analyze the orbital effects of Mn2+, Mn3+, and V3+ ions, but also the related exchange energies.

cond-mat.str-el

Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System

The local structure of NaTiSi$_{2}$O$_{6}$ is examined across its Ti-dimerization orbital-assisted Peierls transition at 210 K. An atomic pair distribution function approach evidences local symmetry breaking preexisting far above the transition. The analysis unravels that on warming the dimers evolve into a short range orbital degeneracy lifted (ODL) state of dual orbital character, persisting up to at least 490 K. The ODL state is correlated over the length scale spanning $\sim$6 sites of the Ti zigzag chains. Results imply that the ODL phenomenology extends to strongly correlated electron systems.

cond-mat.str-el

Lattice distortion effects on the frustrated spin-1 triangular-antiferromagnet A3NiNb2O9 (A = Ba, Sr and Ca)

In the geometrically frustrated materials with the low-dimensional and small spin moment, the quantum fluctuation could interfere with the complicated interplay of the spin, electron, lattice and orbital interactions, and host exotic ground states such as nematic spin-state and chiral liquid phase. While the quantum phases of the one-dimensional chain and S - 1/2 two-dimensional triangular-lattice antiferromagnet (TLAF) had been more thoroughly investigated by both theorists and experimentalists, the work on S = 1 TLAF has been limited. We induced the lattice distortion into the TLAFs, A3NiNb2O9 (A = Ba, Sr, and Ca) with S (Ni2+) = 1, and applied the thermodynamic, magnetic and neutron scattering measurements. Although A3NiNb2O9 kept the non-collinear 120{\deg} antiferromagnetic phase as the ground state, the Ni2+-lattice changed from the equilateral triangle (A = Ba) into isosceles triangle (A = Sr and Ca). The inelastic neutron scattering data were simulated by the linear spin-wave theory, and the competition between the single-ion anisotropy and the exchange anisotropy from the distorted lattice was discussed.

cond-mat.str-el

Absence of Local Fluctuating Dimers in Superconducting Ir$_{1-x}$(Pt,Rh)$_x$Te$_2$

The compound IrTe2 is known to exhibit a transition to a modulated state featuring Ir-Ir dimers, with large associated atomic displacements. Partial substitution of Pt or Rh for Ir destabilizes the modulated structure and induces superconductivity. It has been proposed that quantum critical dimer fluctuations might be associated with the superconductivity. Here we test for such local dimer correlations and demonstrate their absence. X-ray pair distribution function approach reveals that the local structure of Ir0.95Pt0.05Te2 and Ir0.8Rh0.2Te2 dichalcogenide superconductors with compositions just past the dimer/superconductor boundary is explained well by a dimer-free model down to 10 K, ruling out the possibility of there being nanoscale dimer fluctuations in this regime. This is inconsistent with the proposed quantum-critical-point-like interplay of the dimer state and

cond-mat.supr-con

Evolution of the magnetic and structural properties of Fe$_{1-x}$Co$_x$V$_2$O$_4$

The magnetic and structural properties of single crystal Fe$_{1-x}$Co$_x$V$_2$O$_{4}$ samples have been investigated by performing specific heat, susceptibility, neutron diffraction, and X-ray diffraction measurements. As the orbital-active Fe$^{2+}$ ions with larger ionic size are gradually substituted by the orbital-inactive Co$^{2+}$ ions with smaller ionic size, the system approaches the itinerant electron limit with decreasing V-V distance. Then, various factors such as the Jahn-Teller distortion and the spin-orbital coupling of the Fe$^{2+}$ ions on the A sites and the orbital ordering and electronic itinerancy of the V$^{3+}$ ions on the B sites compete with each other to produce a complex magnetic and structural phase diagram. This phase diagram is compared to those of Fe$_{1-x}$Mn$_x$V$_2$O$_{4}$ and Mn$_{1-x}$Co$_x$V$_2$O$_{4}$ to emphasize several distinct features.

cond-mat.mtrl-sci

Magnetic ground states and magnetodielectric effect in $R$Cr(BO$_3$)$_2$ ($R$ = Y and Ho)

The layered perovskites $R$Cr(BO$_3$)$_2$ ($R$ = Y and Ho) with magnetic triangular lattices were studied by performing ac/dc susceptibility, specific heat, elastic and inelastic neutron scattering, and dielectric constant measurements. The results show (i) both samples' Cr$^{3+}$ spins order in a canted antiferromagnetic structure with $T_N$ around 8-9 K, while the Ho$^{3+}$ ions do not order down to $T$ = 1.5 K in HoCr(BO$_3$)$_2$; (ii) when a critical magnetic field H$_{C}$ around 2-3 T is applied below $T_{N}$, the Cr$^{3+}$ spins in the Y-compound and both the Cr$^{3+}$ and Ho$^{3+}$ spins in the Ho-compound order in a ferromagnetic state; (iii) both samples exhibit dielectric constant anomalies around the transition temperature and critical field, but the Ho-compound displays a much stronger magnetodielectric response. We speculate that this is due to the magnetostriction which depends on both of the Cr$^{3+}$ and the Ho$^{3+}$ ions' ordering in the Ho-compound. Moreover, by using linear spin wave theory to simulate the inelastic neutron scattering data, we estimated the Y-compound's intralayer and interlayer exchange strengths as ferromagnetic J$_{1}$ = -0.12 meV and antiferromagnetic J$_{2}$ = 0.014 meV, respectively. The competition between different kinds of superexchange interactions results in the ferromagnetic intralayer interaction.

cond-mat.mtrl-sci

Tunable quantum spin liquidity in the 1/6th-filled breathing kagome lattice

We present measurements on a series of materials, Li$_2$In$_{1-x}$Sc$_x$Mo$_3$O$_8$, that can be described as a 1/6th-filled breathing kagome lattice. Substituting Sc for In generates chemical pressure which alters the breathing parameter non-monotonically. $\mu$SR experiments show that this chemical pressure tunes the system from antiferromagnetic long range order to a quantum spin liquid phase. A strong correlation with the breathing parameter implies that it is the dominant parameter controlling the level of magnetic frustration, with increased kagome symmetry generating the quantum spin liquid phase. Magnetic susceptibility measurements suggest that this is related to distinct types of charge order induced by changes in lattice symmetry, in line with the theory of Chen et al. [Phys. Rev. B 93, 245134 (2016)]. The specific heat for samples at intermediate Sc concentration and with minimal breathing parameter, show consistency with the predicted $U(1)$ quantum spin liquid.

cond-mat.str-el

Scaling of Memories and Crossover in Glassy Magnets

Glassiness is ubiquitous and diverse in characteristics in nature. Understanding their differences and classification remains a major scientific challenge. Here, we show that scaling of magnetic memories with time can be used to classify magnetic glassy materials into two distinct classes. The systems studied are high-temperature superconductor-related materials, spin-orbit Mott insulators, frustrated magnets, and dilute magnetic alloys. Our bulk magnetization measurements reveal that most densely populated magnets exhibit similar memory behavior characterized by a relaxation exponent of 1-n ~ 0.6(1). This exponent is different from 1-n ~ 1/3 of dilute magnetic alloys that was ascribed to their hierarchical and fractal energy landscape and is also different from 1-n=1 of the conventional Debye relaxation expected for a spin solid, a state with long range order. Furthermore, our systematic study on dilute magnetic alloys with varying magnetic concentration exhibits crossovers among the two glassy states and spin solid.

cond-mat.dis-nn

Parametrically Activated Entangling Gates Using Transmon Qubits

We describe and implement a family of entangling gates activated by radio-frequency flux modulation applied to a tunable transmon that is statically coupled to a neighboring transmon. The effect of this modulation is the resonant exchange of photons directly between levels of the two-transmon system, obviating the need for mediating qubits or resonator modes and allowing for the full utilization of all qubits in a scalable architecture. The resonance condition is selective in both the frequency and amplitude of modulation and thus alleviates frequency crowding. We demonstrate the use of three such resonances to produce entangling gates that enable universal quantum computation: one iSWAP gate and two distinct controlled Z gates. We report interleaved randomized benchmarking results indicating gate error rates of 6% for the iSWAP (duration 135ns) and 9% for the controlled Z gates (durations 175 ns and 270 ns), limited largely by qubit coherence.

quant-ph

Demonstration of Universal Parametric Entangling Gates on a Multi-Qubit Lattice

We show that parametric coupling techniques can be used to generate selective entangling interactions for multi-qubit processors. By inducing coherent population exchange between adjacent qubits under frequency modulation, we implement a universal gateset for a linear array of four superconducting qubits. An average process fidelity of $\mathcal{F}=93\%$ is estimated for three two-qubit gates via quantum process tomography. We establish the suitability of these techniques for computation by preparing a four-qubit maximally entangled state and comparing the estimated state fidelity against the expected performance of the individual entangling gates. In addition, we prepare an eight-qubit register in all possible bitstring permutations and monitor the fidelity of a two-qubit gate across one pair of these qubits. Across all such permutations, an average fidelity of $\mathcal{F}=91.6\pm2.6\%$ is observed. These results thus offer a path to a scalable architecture with high selectivity and low crosstalk.

quant-ph

Frustrated spin-1/2 molecular magnetism in the mixed-valence antiferromagnets Ba3MRu2O9 (M = In, Y, Lu)

We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron scattering measurements on three members of the family Ba3MRu2O9, where M = In, Y and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one spin-1/2 moment distributed equally over the two Ru sites. These molecular building blocks form a frustrated, quasi-two-dimensional triangular lattice. Our zero and longitudinal field muSR results indicate that the molecular moments develop a collective, static magnetic ground state, with oscillations of the zero field muon spin polarization indicative of long-range magnetic order in the Lu sample. The static magnetism is much more disordered in the Y and In samples, but they do not appear to be conventional spin glasses.

cond-mat.str-el

Canted Magnetic Ground State of Quarter-Doped Manganites $R_{0.75}$Ca$_{0.25}$MnO$_3$ ($R$ = Y, Tb, Dy, Ho, and Er)

Polycrystalline samples of the quarter-doped manganites $R_{0.75}$Ca$_{0.25}$MnO$_3$ ($R$ = Y, Tb, Dy, Ho, and Er) were studied by X-ray diffraction and AC/DC susceptibility measurements. All five samples are orthorhombic and exhibit similar magnetic properties: enhanced ferromagnetism below $T_1$ ($\sim80$ K) and a spin glass (SG) state below $T_{SG}$ ($\sim30$ K). With increasing $R^{3+}$ ionic size, both $T_1$ and $T_{SG}$ generally increase. The single crystal neutron diffraction results on Tb$_{0.75}$Ca$_{0.25}$MnO$_3$ revealed that the SG state is mainly composed of a short-range ordered version of a novel canted (i.e. noncollinear) antiferromagnetic spin state. Furthermore, calculations based on the double exchange model for quarter-doped manganites reveal that this new magnetic phase provides a transition state between the ferromagnetic state and the theoretically predicted spin-orthogonal stripe phase.

cond-mat.mtrl-sci

Magnetic and Structural Phase Transitions in the Spinel Compound Fe1+xCr2-xO4

Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magnetic and structural phase transitions of the spinel system Fe1+xCr2-xO4(0.0<=x<=1.0). The temperature versus Fe concentration (x) phase diagram features two magnetically ordered states and four structural states below 420 K. The complexity of the phase diagram is closely related to the change in the spin and orbital degrees of freedom induced by substitution of Fe ions for Cr ions. The systematic change in the crystal structure is explained by the combined effects of Jahn-Teller distortion, spin-lattice interaction, Fe2+-Fe3+ hopping, and disorder among Fe2+, Fe3+, and Cr3+ ions.

cond-mat.mtrl-sci

Neutron capture rates and r-process nucleosynthesis

Simulations of r-process nucleosynthesis require nuclear physics information for thousands of neutron-rich nuclear species from the line of stability to the neutron drip line. While arguably the most important pieces of nuclear data for the r-process are the masses and beta decay rates, individual neutron capture rates can also be of key importance in setting the final r-process abundance pattern. Here we consider the influence of neutron capture rates in forming the A~80 and rare earth peaks.

nucl-th

Magnetic Field Induced Transition in Vanadium Spinels

We study vanadium spinels $A$V$_2$O$_4$ ($A$ = Cd, Mg) in pulsed magnetic fields up to 65 T. A jump in magnetization at $\mu_0 H \approx$ 40 T is observed in the single-crystal MgV$_2$O$_4$, indicating a field induced quantum phase transition between two distinct magnetic orders. In the multiferroic CdV$_2$O$_4$, the field-induced transition is accompanied by a suppression of the electric polarization. By modeling the magnetic properties in the presence of strong spin-orbit coupling characteristic of vanadium spinels, we show that both features of the field-induced transition can be successfully explained by including the effects of the local trigonal crystal field.

cond-mat.str-el