Electronic and magnetic properties of the monolayer RuCl3_3: A first-principles and Monte Carlo study

Recent experiments revealed that monolayer $\alpha$-RuCl$_3$ can be obtain by chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this present paper, the electronic and magnetic properties of $\alpha$-RuCl$_3$ monolayer are investigated by combining first-principles calculations and Monte Carlo simulations. From first-principles calculations, we found that the spin configuration FM corresponds to the ground state for $\alpha$-RuCl$_3$, however, the other excited zigzag oriented spin configuration has energy of 5 meV/atom higher than the ground state. Energy band gap has been obtained as $3$ meV using PBE functionals. When spin-orbit coupling effect is taken into account, corresponding energy gap is determined to be as $57$ meV. We also investigate the effect of Hubbard U energy terms on the electronic band structure of $\alpha$-RuCl$_3$ monolayer and revealed band gap increases approximately linear with increasing U value. Moreover, spin-spin coupling terms ($J_1$, $J_2$, $J_3$) have been obtained using first principles calculations. By benefiting from these terms, Monte Carlo simulations with single site update Metropolis algorithm have been implemented to elucidate magnetic properties of the considered system. Thermal variations of magnetization, susceptibility and also specific heat curves indicate that monolayer $\alpha$-RuCl$_3$ exhibits a phase transition between ordered and disordered phases at the Curie temperature $14.21$ K. We believe that this study can be utilized to improve two-dimensional magnet materials

All-Speed Methods and Long-Duration Time Integration for Incorporation into the 7-Equation Two-Phase Model

The numerical simulation of multiphase flows in Light Water (Nuclear) Reactors, LWRs, for normal, accident, and off-normal operation, and for operational optimization must cover a huge disparity of transient time durations, from milliseconds to years. In addition, our recent work has shown that the application of classical Riemann approaches, which pervade modern computational fluid dynamics (CFD), suffer numerical accuracy degradation, especially for compressible liquid flows. In this setting, all-speed or Mach uniform methods are need which can be accurately and efficiently integrated over a very large range of time scales. Thus we need a multi-time-scale integration approach to compliment our previously documented multi-spatial-scale approach to multiphase flow modeling [1]. This report briefly summarizes our efforts in these areas

A Numerical Model for Coupling of Neutron Diffusion and Thermomechanics in Fast Burst Reactors

We develop a numerical model for coupling of neutron diffusion adn termomechanics in order to stimulate transient behavior of a fast burst reactor. The problem involves solving a set of non-linear different equations which approximate neutron diffusion, temperature change, and material behavior. With this equation set we will model the transition from a supercritical to subcritical state and possible mechanical vibration

A Comparative Study of the Harmonic and Arithmetic Averaging of Diffusion Coefficients for Non-linear Heat Conduction Problems

We perform a comparative study for the harmonic versus arithmetic averaging of the heat conduction coefficient when solving non-linear heat transfer problems. In literature, the harmonic average is the method of choice, because it is widely believed that the harmonic average is more accurate model. However, our analysis reveals that this is not necessarily true. For instance, we show a case in which the harmonic average is less accurate when a coarser mesh is used. More importantly, we demonstrated that if the boundary layers are finely resolved, then the harmonic and arithmetic averaging techniques are identical in the truncation error sense. Our analysis further reveals that the accuracy of these two techniques depends on how the physical problem is modeled

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects. © 2017 American Physical Society

T Regulatory Cells Control Susceptibility to Invasive Pneumococcal Pneumonia in Mice

Streptococcus pneumoniae is an important human pathogen responsible for a spectrum of diseases including pneumonia. Immunological and pro-inflammatory processes induced in the lung during pneumococcal infection are well documented, but little is known about the role played by immunoregulatory cells and cytokines in the control of such responses. We demonstrate considerable differences in the immunomodulatory cytokine transforming growth factor (TGF)-β between the pneumococcal pneumonia resistant BALB/c and susceptible CBA/Ca mouse strains. Immunohistochemistry and flow cytometry reveal higher levels of TGF-β protein in BALB/c lungs during pneumococcal pneumonia that correlates with a rapid rise in lung Foxp3+Helios+ T regulatory cells. These cells have protective functions during pneumococcal pneumonia, because blocking their induction with an inhibitor of TGF-β impairs BALB/c resistance to infection and aids bacterial dissemination from lungs. Conversely, adoptive transfer of T regulatory cells to CBA/Ca mice, prior to infection, prolongs survival and decreases bacterial dissemination from lungs to blood. Importantly, strong T regulatory cell responses also correlate with disease-resistance in outbred MF1 mice, confirming the importance of immunoregulatory cells in controlling protective responses to the pneumococcus. This study provides exciting new evidence for the importance of immunomodulation during pulmonary pneumococcal infection and suggests that TGF-β signalling is a potential target for immunotherapy or drug design