MCViNE -- An object oriented Monte Carlo neutron ray tracing simulation package

MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering experiments. By adopting modern software engineering practices such as using composite and visitor design patterns for representing and accessing neutron scatterers, and using recursive algorithms for multiple scattering, MCViNE is flexible enough to handle sophisticated neutron scattering problems including, for example, neutron detection by complex detector systems, and single and multiple scattering events in a variety of samples and sample environments. In addition, MCViNE can take advantage of simulation components in linear-chain-based MC ray tracing packages widely used in instrument design and optimization, as well as NumPy-based components that make prototypes useful and easy to develop. These developments have enabled us to carry out detailed simulations of neutron scattering experiments with non-trivial samples in time-of-flight inelastic instruments at the Spallation Neutron Source. Examples of such simulations for powder and single-crystal samples with various scattering kernels, including kernels for phonon and magnon scattering, are presented. With simulations that closely reproduce experimental results, scattering mechanisms can be turned on and off to determine how they contribute to the measured scattering intensities, improving our understanding of the underlying physics.Comment: 34 pages, 14 figure

Spin-dynamics of the low-dimensional magnet (CH3)2NH2CuCl3

Dimethylammonium copper (II) chloride (also known as DMACuCl3 or MCCL) is a low dimensional S=1/2 quantum spin system proposed to be an alternating ferro-antiferromagnetic chain with similar magnitude ferromagnetic (FM) and antiferromagnetic (AFM) exchange interactions. Subsequently, it was shown that the existing bulk measurements could be adequately modeled by considering DMACuCl3 as independent AFM and FM dimer spin pairs. We present here new inelastic neutron scattering measurements of the spin-excitations in single crystals of DMACuCl3. These results show significant quasi-one-dimensional coupling, however the magnetic excitations do not propagate along the expected direction. We observe a band of excitations with a gap of 0.95 meV and a bandwidth of 0.82 meV.Comment: 3 pages, 2 figures included in text, submitted to proceedings of International Conference on Neutron Scattering, December 200

The dual nature of magnetism in a uranium heavy fermion system

The duality between localized and itinerant nature of magnetism in $5\textit{f}$ electron systems has been a longstanding puzzle. Here, we report inelastic neutron scattering measurements, which reveal both local and itinerant aspects of magnetism in a single crystalline system of UPt$_{2}$Si$_{2}$. In the antiferromagnetic state, we observe broad continuum of diffuse magnetic scattering with a resonance-like gap of $\approx$ 7 meV, and surprising absence of coherent spin-waves, suggestive of itinerant magnetism. While the gap closes above the Neel temperature, strong dynamic spin correlations persist to high temperature. Nevertheless, the size and temperature dependence of the total magnetic spectral weight can be well described by local moment with $J=4$. Furthermore, polarized neutron measurements reveal that the magnetic fluctuations are mostly transverse, with little or none of the longitudinal component expected for itinerant moments. These results suggest that a dual description of local and itinerant magnetism is required to understand UPt$_{2}$Si$_{2}$, and by extension, other 5$f$ systems in general.Comment: see supplementary material for more detail

An NCN-pincer ligand dysprosium single-ion magnet showing magnetic relaxation via the second excited state

Single-molecule magnets are compounds that exhibit magnetic bistability purely of molecular origin. The control of anisotropy and suppression of quantum tunneling to obtain a comprehensive picture of the relaxation pathway manifold, is of utmost importance with the ultimate goal of slowing the relaxation dynamics within single-molecule magnets to facilitate their potential applications. Combined ab initio calculations and detailed magnetization dynamics studies reveal the unprecedented relaxation mediated via the second excited state within a new DyNCN system comprising a valence-localized carbon coordinated to a single dysprosium(III) ion. The essentially C(2v) symmetry of the Dy(III) ion results in a new relaxation mechanism, hitherto unknown for mononuclear Dy(III) complexes, opening new perspectives for means of enhancing the anisotropy contribution to the spin-relaxation barrier

Intertwined magnetism and charge density wave order in kagome FeGe

Electron correlations often lead to emergent orders in quantum materials. Kagome lattice materials are emerging as an exciting platform for realizing quantum topology in the presence of electron correlations. This proposal stems from the key signatures of electronic structures associated with its lattice geometry: flat band induced by destructive interference of the electronic wavefunctions, topological Dirac crossing, and a pair of van Hove singularities (vHSs). A plethora of correlated electronic phases have been discovered amongst kagome lattice materials, including magnetism, charge density wave (CDW), nematicity, and superconductivity. These materials can be largely organized into two types: those that host magnetism and those that host CDW order. Recently, a CDW order has been discovered in the magnetic kagome FeGe, providing a new platform for understanding the interplay between CDW and magnetism. Here, utilizing angle-resolved photoemission spectroscopy, we observe all three types of electronic signatures of the kagome lattice: flat bands, Dirac crossings, and vHSs. From both the observation of a temperature-dependent shift of the vHSs towards the Fermi level as well as guidance via first-principle calculations, we identify the presence of the vHSs near the Fermi level (EF) to be driven by the development of underlying magnetic exchange splitting. Furthermore, we show spectral evidence for the CDW order as gaps that open on the near-EF vHS bands, as well as evidence of electron-phonon coupling from a kink on the vHS band together with phonon hardening observed by inelastic neutron scattering. Our observation points to the magnetic interaction-driven band modification resulting in the formation of the CDW order, indicating an intertwined connection between the emergent magnetism and vHS charge order in this moderately-correlated kagome metal.Comment: submitted on April 22, 202

Spin dynamics and transport in gapped one-dimensional Heisenberg antiferromagnets at nonzero temperatures

We present the theory of nonzero temperature ($T$) spin dynamics and transport in one-dimensional Heisenberg antiferromagnets with an energy gap $\Delta$. For $T << \Delta$, we develop a semiclassical picture of thermally excited particles. Multiple inelastic collisions between the particles are crucial, and are described by a two-particle S-matrix which has a super-universal form at low momenta. This is established by computations on the O(3) $\sigma$-model, and strong and weak coupling expansions (the latter using a Majorana fermion representation) for the two-leg S=1/2 Heisenberg antiferromagnetic ladder. As an aside, we note that the strong-coupling calculation reveals a S=1, two particle bound state which leads to the presence of a second peak in the T=0 inelastic neutron scattering (INS) cross-section for a range of values of momentum transfer. We obtain exact, or numerically exact, universal expressions for the thermal broadening of the quasi-particle peak in the INS cross-section, for the magnetization transport, and for the field dependence of the NMR relaxation rate $1/T_1$ of the effective semiclassical model: these are expected to be asymptotically exact for the quantum antiferromagnets. The results for $1/T_1$ are compared with the experimental findings of Takigawa et al and the agreement is quite good. In the regime $\Delta < T < (a typical microscopic exchange)$ we argue that a complementary description in terms of semiclassical waves applies, and give some exact results for the thermodynamics and dynamics.Comment: REVTEX, 53 pages and 23 postscript figures; added additional reference and associated clarificatio