Crossover from itinerant to localized magnetic excitations through the metal-insulator transition in NaOsO3_{\text{3}}

NaOsO$_{\text{3}}$ undergoes a metal-insulator transition (MIT) at 410 K, concomitant with the onset of antiferromagnetic order. The excitation spectra have been investigated through the MIT by resonant inelastic x-ray scattering (RIXS) at the Os L$_{\text{3}}$ edge. Low resolution ($\Delta E \sim$ 300 meV) measurements over a wide range of energies reveal that local electronic excitations do not change appreciably through the MIT. This is consistent with a picture in which structural distortions do not drive the MIT. In contrast, high resolution ($\Delta E \sim$ 56 meV) measurements show that the well-defined, low energy magnons in the insulating state weaken and dampen upon approaching the metallic state. Concomitantly, a broad continuum of excitations develops which is well described by the magnetic fluctuations of a nearly antiferromagnetic Fermi liquid. By revealing the continuous evolution of the magnetic quasiparticle spectrum as it changes its character from itinerant to localized, our results provide unprecedented insight into the nature of the MIT in \naoso. In particular, the presence of weak correlations in the paramagnetic phase implies a degree of departure from the ideal Slater limit.Comment: Joint submission with Physical Review Letters [Phys. Rev. Lett. 120, 227203 (2018), accepted version at arXiv:1805.03176]. This article includes further discussion about the calculations performed, models used, and so o

Spin and orbital dynamics through the metal-to-insulator transition in Cd2_2Os2_2O7_7 probed with high-resolution RIXS

High-resolution resonant inelastic x-ray scattering (RIXS) measurements ($\Delta$E = 46 meV) have been performed on Cd$_2$Os$_2$O$_7$ through the metal-to-insulator transition (MIT). A magnetic excitation at 125 meV evolves continuously through the MIT, in agreement with recent Raman scattering results, and provides further confirmation for an all-in, all-out magnetic ground state. Asymmetry of this feature is likely a result of coupling between the electronic and magnetic degrees of freedom. We also observe a broad continuum of interband excitations centered at 0.3 eV energy loss. This is indicative of significant hybridization between Os 5$d$ and O 2$p$ states, and concurrent itinerant nature of the system. In turn, this suggests a possible break down of the free-ion model for Cd$_2$Os$_2$O$_7$.Comment: Accepted in Physical Review B (10 pages

Strongly Gapped Spin-Wave Excitation in the Insulating Phase of NaOsO3

NaOsO3 hosts a rare manifestation of a metal-insulator transition driven by magnetic correlations, placing the magnetic exchange interactions in a central role. We use resonant inelastic x-ray scattering to directly probe these magnetic exchange interactions. A dispersive and strongly gapped (58 meV) excitation is observed indicating appreciable spin-orbit coupling in this 5d3 system. The excitation is well described within a minimal model Hamiltonian with strong anisotropy and Heisenberg exchange (J1=J2=13.9 meV). The observed behavior places NaOsO3 on the boundary between localized and itinerant magnetism

Flame Evolution During Type Ia Supernovae and the Deflagration Phase in the Gravitationally Confined Detonation Scenario

We develop an improved method for tracking the nuclear flame during the deflagration phase of a Type Ia supernova, and apply it to study the variation in outcomes expected from the gravitationally confined detonation (GCD) paradigm. A simplified 3-stage burning model and a non-static ash state are integrated with an artificially thickened advection-diffusion-reaction (ADR) flame front in order to provide an accurate but highly efficient representation of the energy release and electron capture in and after the unresolvable flame. We demonstrate that both our ADR and energy release methods do not generate significant acoustic noise, as has been a problem with previous ADR-based schemes. We proceed to model aspects of the deflagration, particularly the role of buoyancy of the hot ash, and find that our methods are reasonably well-behaved with respect to numerical resolution. We show that if a detonation occurs in material swept up by the material ejected by the first rising bubble but gravitationally confined to the white dwarf (WD) surface (the GCD paradigm), the density structure of the WD at detonation is systematically correlated with the distance of the deflagration ignition point from the center of the star. Coupled to a suitably stochastic ignition process, this correlation may provide a plausible explanation for the variety of nickel masses seen in Type Ia Supernovae.Comment: 14 pages, 10 figures, accepted to the Astrophysical Journa

Large-Scale Simulations of Clusters of Galaxies

We discuss some of the computational challenges encountered in simulating the evolution of clusters of galaxies. Eulerian adaptive mesh refinement (AMR) techniques can successfully address these challenges but are currently being used by only a few groups. We describe our publicly available AMR code, FLASH, which uses an object-oriented framework to manage its AMR library, physics modules, and automated verification. We outline the development of the FLASH framework to include collisionless particles, permitting it to be used for cluster simulation.Comment: 3 pages, 3 figures, to appear in Proceedings of the VII International Workshop on Advanced Computing and Analysis Techniques in Physics Research (ACAT 2000), Fermilab, Oct. 16-20, 200

Process algebra modelling styles for biomolecular processes

We investigate how biomolecular processes are modelled in process algebras, focussing on chemical reactions. We consider various modelling styles and how design decisions made in the definition of the process algebra have an impact on how a modelling style can be applied. Our goal is to highlight the often implicit choices that modellers make in choosing a formalism, and illustrate, through the use of examples, how this can affect expressability as well as the type and complexity of the analysis that can be performed

On Simulating Type Ia Supernovae

Type Ia supernovae are bright stellar explosions distinguished by standardizable light curves that allow for their use as distance indicators for cosmological studies. Despite their highly successful use in this capacity, the progenitors of these events are incompletely understood. We describe simulating type Ia supernovae in the paradigm of a thermonuclear runaway occurring in a massive white dwarf star. We describe the multi-scale physical processes that realistic models must incorporate and the numerical models for these that we employ. In particular, we describe a flame-capturing scheme that addresses the problem of turbulent thermonuclear combustion on unresolved scales. We present the results of our study of the systematics of type Ia supernovae including trends in brightness following from properties of the host galaxy that agree with observations. We also present performance results from simulations on leadership-class architectures.Comment: 13 pages, 3 figures, accepted to proceedings of the Conference on Computational Physics, Oct. 30 - Nov. 3, 201