Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and KCuF$_3$. We present a new Average Spin State (ASS) calculational scheme that allowed us to treat a paramagnetic state. Using this scheme, we succesfully described the experimental magnetic/orbital phase diagram of both LaMnO$_3$ and KCuF$_3$ in crystal structures when the Jahn-Teller distortions are neglected. Hence, we conclude that the orbital ordering in both compounds is purely electronic in origin.Comment: 10 pages, 5 figure

A comparison of experimental procedures for the application of infrared spectroscopy to probe the surface morphology of an alumina-supported palladium catalyst

Structure/function relationships in heterogeneous catalysis play an important role in catalyst design strategies. The combination of chemisorption of suitable probe molecules alongside application of infrared spectroscopy is an established technique for providing information on the metal crystallite morphology of supported metal catalysts. Following a review of key literature on this topic, a variety of experimental arrangements that may be adopted for this task are examined. Specifically, the adsorption of CO over a 5wt% Pd/Al2O3 catalyst is investigated using transmission and diffuse reflectance sampling options and two research grade spectrometers. Although comparable spectra are obtained on all the platforms examined, differences are noted. In particular, temperature-programmed IR spectroscopy on one platform enables resolution of two features assigned to linear CO bound to the Pd particles. The relevance of this sub-division of terminal sites with respect to selective hydrogenation reactions is briefly considered

Exchange coupling in CaMnO3_3 and LaMnO3_3: configuration interaction and the coupling mechanism

The equilibrium structure and exchange constants of CaMnO$_3$ and LaMnO$_3$ have been investigated using total energy unrestricted Hartree-Fock (UHF) and localised orbital configuration interaction (CI) calculations on the bulk compounds and Mn$_2$O$_{11}^{14-}$ and Mn$_2$O$_{11}^{16-}$ clusters. The predicted structure and exchange constants for CaMnO$_3$ are in reasonable agreement with estimates based on its N\'eel temperature. A series of calculations on LaMnO$_3$ in the cubic perovskite structure shows that a Hamiltonian with independent orbital ordering and exchange terms accounts for the total energies of cubic LaMnO$_3$ with various spin and orbital orderings. Computed exchange constants depend on orbital ordering. UHF calculations tend to underestimate exchange constants in LaMnO$_3$, but have the correct sign when compared with values obtained by neutron scattering; exchange constants obtained from CI calculations are in good agreement with neutron scattering data provided the Madelung potential of the cluster is appropriate. Cluster CI calculations reveal a strong dependence of exchange constants on Mn d e$_g$ orbital populations in both compounds. CI wave functions are analysed in order to determine which exchange processes are important in exchange coupling in CaMnO$_3$ and LaMnO$_3$.Comment: 25 pages and 9 postscript figure

Affective Man-Machine Interface: Unveiling human emotions through biosignals

As is known for centuries, humans exhibit an electrical profile. This profile is altered through various psychological and physiological processes, which can be measured through biosignals; e.g., electromyography (EMG) and electrodermal activity (EDA). These biosignals can reveal our emotions and, as such, can serve as an advanced man-machine interface (MMI) for empathic consumer products. However, such a MMI requires the correct classification of biosignals to emotion classes. This chapter starts with an introduction on biosignals for emotion detection. Next, a state-of-the-art review is presented on automatic emotion classification. Moreover, guidelines are presented for affective MMI. Subsequently, a research is presented that explores the use of EDA and three facial EMG signals to determine neutral, positive, negative, and mixed emotions, using recordings of 21 people. A range of techniques is tested, which resulted in a generic framework for automated emotion classification with up to 61.31% correct classification of the four emotion classes, without the need of personal profiles. Among various other directives for future research, the results emphasize the need for parallel processing of multiple biosignals

Genetic overlap between diagnostic subtypes of ischemic stroke

Background and Purpose: Despite moderate heritability, the phenotypic heterogeneity of ischemic stroke has hampered gene discovery, motivating analyses of diagnostic subtypes with reduced sample sizes. We assessed evidence for a shared genetic basis among the 3 major subtypes: large artery atherosclerosis (LAA), cardioembolism, and small vessel disease (SVD), to inform potential cross-subtype analyses. Methods: Analyses used genome-wide summary data for 12 389 ischemic stroke cases (including 2167 LAA, 2405 cardioembolism, and 1854 SVD) and 62 004 controls from the Metastroke consortium. For 4561 cases and 7094 controls, individual-level genotype data were also available. Genetic correlations between subtypes were estimated using linear mixed models and polygenic profile scores. Meta-analysis of a combined LAA-SVD phenotype (4021 cases and 51 976 controls) was performed to identify shared risk alleles. Results: High genetic correlation was identified between LAA and SVD using linear mixed models (rg=0.96, SE=0.47, P=9×10-4) and profile scores (rg=0.72; 95% confid

Performance of reconstruction and identification of τ leptons decaying to hadrons and vτ in pp collisions at √s=13 TeV

The algorithm developed by the CMS Collaboration to reconstruct and identify τ leptons produced in proton-proton collisions at √s=7 and 8 TeV, via their decays to hadrons and a neutrino, has been significantly improved. The changes include a revised reconstruction of π⁰ candidates, and improvements in multivariate discriminants to separate τ leptons from jets and electrons. The algorithm is extended to reconstruct τ leptons in highly Lorentz-boosted pair production, and in the high-level trigger. The performance of the algorithm is studied using proton-proton collisions recorded during 2016 at √s=13 TeV, corresponding to an integrated luminosity of 35.9 fb¯¹. The performance is evaluated in terms of the efficiency for a genuine τ lepton to pass the identification criteria and of the probabilities for jets, electrons, and muons to be misidentified as τ leptons. The results are found to be very close to those expected from Monte Carlo simulation