First-principles calculations and experimental studies of: XYZ 2 thermoelectric compounds: Detailed analysis of van der Waals interactions

First-principles calculations can accelerate the search for novel high-performance thermoelectric materials. However, the prediction of the thermoelectric properties is strongly dependent on the approximations used for the calculations. Here, thermoelectric properties were calculated with different computational approximations (i.e., PBE-GGA, HSE06, spin-orbit coupling and DFT-D3) for three layered XYZ2 compounds (TmAgTe2, YAgTe2, and YCuTe2). In addition to the computations, the structural, electrical and thermal properties of these compounds were measured experimentally and compared to the computations. An enhanced prediction of the crystal structure and heat capacity was achieved with the inclusion of van der Waals interactions due to more accurate modeling of the interatomic forces. In particular, a large shift of the acoustic phonons and low-frequency optical phonons to lower frequencies was observed from the dispersion-optimized structure. From the phonon dispersion curves of these compounds, the ultralow thermal conductivity in the investigated XYZ2 compounds could be described by a recent developed minimum thermal conductivity model. For the prediction of the electrical conductivity, a temperature-dependent relaxation time was used, and it was limited by acoustic phonons. While HSE06 has only a small influence on the electrical properties due to a computed band gap energy of >0.25 eV, the inclusion of both van der Waals interactions and spin-orbit coupling leads to a more accurate band structure, resulting in better prediction of electrical properties. Furthermore, the experimental thermoelectric properties of YAgTe2, TmAg0.95Zn0.05Te2 and TmAg0.95Mg0.05Te2 were measured, showing an increase in zT of TmAg0.95Zn0.05Te2 by more than 35% (zT = 0.47 ± 0.12) compared to TmAgTe2

Geometric representation of spin correlations and applications to ultracold systems

We provide a one-to-one map between the spin correlations and certain three-dimensional shapes, analogous to the map between single spins and Bloch vectors, and demonstrate its utility. Much as one can reason geometrically about dynamics using a Bloch vector—e.g., a magnetic field causes it to precess and dissipation causes it to shrink—one can reason similarly about the shapes we use to visualize correlations. This visualization demonstrates its usefulness by unveiling the hidden structure in the correlations. For example, seemingly complex correlation dynamics can be described as simple motions of the shapes. We demonstrate the simplicity of the dynamics, which is obscured in conventional analyses, by analyzing several physical systems of relevance to cold atoms

Progression of Clinical Features in Lewy Body Dementia Can Be Detected Over 6 Months

Copyright \ua9 2021 The Author(s). Published by Wolters Kluwer Health, Inc. on behalf of the American Academy of Neurology.OBJECTIVE: This study aimed to quantify the trajectory and magnitude of change of the key clinical features and corresponding symptom domains of dementia with Lewy bodies (DLB) and Parkinson disease dementia (PDD), including global cognition, parkinsonism, recurrent visual hallucinations, cognitive fluctuations, and sleep disturbance. METHODS: One hundred sixteen patients with Lewy body dementia (DLB = 72, PDD = 44) underwent assessment at baseline and 3 and 6 months as part of a prospective multicenter randomized controlled trial. Linear mixed models were constructed for core outcome measures using the Mini-Mental State Examination (MMSE), motor section of the Unified Parkinson\u27s Disease Rating Scale (UPDRS-III), Dementia Cognitive Fluctuations Scale (DCFS), and Neuropsychiatric Inventory (NPI). RESULTS: Within the time frame of our study (6 months), we were able to identify a significant cognitive decline of 1.3 points on the MMSE (p = 0.002) and significant worsening of motor parkinsonism with an increase in UPDRS-III score of 3.2 points (p = 0.018). Fluctuation severity also increased using the DCFS with a 6-month change in score of 1.3 points (p = 0.001). Uniquely, a signal for increased severity of sleep symptoms of 1.2 points (NPI-sleep) was also detectable (p = 0.04). Significant changes in neuropsychiatric symptoms were not detected. There was no difference in rates of change of scores between DLB and PDD. DISCUSSION: Clinically significant rates of change in core clinical features can be detected and quantified in Lewy body dementia over a relatively short period (6 months) using common clinical instruments and thus may be useful as clinical endpoints for therapeutic trials of disease-modifying and symptomatic agents

The EAGLE simulations of galaxy formation: calibration of subgrid physics and model variations

We present results from thirteen cosmological simulations that explore the parameter space of the "Evolution and Assembly of GaLaxies and their Environments" (EAGLE) simulation project. Four of the simulations follow the evolution of a periodic cube L = 50 cMpc on a side, and each employs a different subgrid model of the energetic feedback associated with star formation. The relevant parameters were adjusted so that the simulations each reproduce the observed galaxy stellar mass function at z = 0.1. Three of the simulations fail to form disc galaxies as extended as observed, and we show analytically that this is a consequence of numerical radiative losses that reduce the efficiency of stellar feedback in high-density gas. Such losses are greatly reduced in the fourth simulation - the EAGLE reference model - by injecting more energy in higher density gas. This model produces galaxies with the observed size distribution, and also reproduces many galaxy scaling relations. In the remaining nine simulations, a single parameter or process of the reference model was varied at a time. We find that the properties of galaxies with stellar mass <~ M* (the "knee" of the galaxy stellar mass function) are largely governed by feedback associated with star formation, while those of more massive galaxies are also controlled by feedback from accretion onto their central black holes. Both processes must be efficient in order to reproduce the observed galaxy population. In general, simulations that have been calibrated to reproduce the low-redshift galaxy stellar mass function will still not form realistic galaxies, but the additional requirement that galaxy sizes be acceptable leads to agreement with a large range of observables

The EAGLE simulation of galaxy formation: public release of halo and galaxy catalogues

We present the public data release of halo and galaxy catalogues extracted from the EAGLE suite of cosmological hydrodynamical simulations of galaxy formation. These simulations were performed with an enhanced version of the GADGET code that includes a modified hydrodynamics solver, time-step limiter and subgrid treatments of baryonic physics, such as stellar mass loss, element-by-element radiative cooling, star formation and feedback from star formation and black hole accretion. The simulation suite includes runs performed in volumes ranging from 25 to 100 comoving megaparsecs per side, with numerical resolution chosen to marginally resolve the Jeans mass of the gas at the star formation threshold. The free parameters of the subgrid models for feedback are calibrated to the redshift z=0 galaxy stellar mass function, galaxy sizes and black hole mass - stellar mass relation. The simulations have been shown to match a wide range of observations for present-day and higher-redshift galaxies. The raw particle data have been used to link galaxies across redshifts by creating merger trees. The indexing of the tree produces a simple way to connect a galaxy at one redshift to its progenitors at higher redshift and to identify its descendants at lower redshift. In this paper we present a relational database which we are making available for general use. A large number of properties of haloes and galaxies and their merger trees are stored in the database, including stellar masses, star formation rates, metallicities, photometric measurements and mock gri images. Complex queries can be created to explore the evolution of more than 10^5 galaxies, examples of which are provided in appendix. (abridged

Calculating the energy spectra of magnetic molecules: application of real- and spin-space symmetries

The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ symmetries; in particular we focus on the spin-rotational symmetry SU(2) in combination with point-group symmetries. With these methods one is able to block-diagonalize the Hamiltonian and thus to treat spin systems of unprecedented size. In addition it provides a spectroscopic labeling by irreducible representations that is helpful when interpreting transitions induced by Electron Paramagnetic Resonance (EPR), Nuclear Magnetic Resonance (NMR) or Inelastic Neutron Scattering (INS). It is our aim to provide the reader with detailed knowledge on how to set up such a diagonalization scheme.Comment: 29 pages, many figure

Biodiversity of Fusarium species in Mexico associated with ear rot in maize, and their identification using a phylogenetic approach

Fusariumproliferatum, F. subglutinans, and F. verticillioides are known causes of ear and kernel rot in maize worldwide. In Mexico, only F. verticillioides and F. subglutinans, have been reported previously as causal agents of this disease. However, Fusarium isolates with different morphological characteristics to the species that are known to cause this disease were obtained in the Highland-Valley region of this country from symptomatic and symptomless ears of native and commercial maize genotypes. Moreover, while the morphological studies were not sufficient to identify the correct taxonomic position at the species level, analyses based in the Internal Transcribed Spacer region and the Nuclear Large Subunit Ribosomal partial sequences allowed for the identification of F. subglutinans, F. solani, and F. verticillioides, as well as four species (F. chlamydosporum, F. napiforme, F. poae, and F. pseudonygamai) that had not previously been reported to be associated with ear rot. In addition, F. napiforme and F. solani were absent from symptomless kernels. Phylogenetic analysis showed genetic changes in F. napiforme, and F. pseudonygamai isolates because they were not true clones, and probably constitute separate sibling species. The results of this study suggest that the biodiversity of Fusarium species involved in ear rot in Mexico is greater than that reported previously in other places in the world. This new knowledge will permit a better understanding of the relationship between all the species involved in ear rot disease and their relationship with maize

Screening for data clustering in multicenter studies: the residual intraclass correlation

status: publishe