47 research outputs found
Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgCNi
The anti-perovskite superconductor MgCNi was studied using
high-resolution x-ray Compton scattering combined with electronic structure
calculations. Compton scattering measurements were used to determine
experimentally a Fermi surface that showed good agreement with that of our
supercell calculations, establishing the presence of the predicted hole and
electron Fermi surface sheets. Our calculations indicate that the Fermi surface
is smeared by the disorder due to the presence of vacancies on the C and Ni
sites, but does not drastically change shape. The 20\% reduction in the Fermi
level density-of-states would lead to a significant () suppression
of the superconducting for pair-forming electron-phonon coupling.
However, we ascribe the observed much smaller reduction at our
composition (compared to the stoichiometric compound) to the suppression of
pair-breaking spin fluctuations.Comment: 11 pages, 3 figure
Magnetic frustration, short-range correlations and the role of the paramagnetic Fermi surface of PdCrO<sub>2</sub>
Frustrated interactions exist throughout nature, with examples ranging from protein folding through to frustrated magnetic interactions. Whilst magnetic frustration is observed in numerous electrically insulating systems, in metals it is a rare phenomenon. The interplay of itinerant conduction electrons mediating interactions between localised magnetic moments with strong spin-orbit coupling is likely fundamental to these systems. Therefore, knowledge of the precise shape and topology of the Fermi surface is important in any explanation of the magnetic behaviour. PdCrO2, a frustrated metallic magnet, offers the opportunity to examine the relationship between magnetic frustration, short-range magnetic order and Fermi surface topology. By mapping the short-range order in reciprocal space and experimentally determining the electronic structure, we have identified the dual role played by the Cr electrons in which the itinerant ones on the nested paramagnetic Fermi surface mediate the frustrated magnetic interactions between local moments
Spin-resolved fermi surface of the localized ferromagnetic Heusler compound Cu2MnAl measured with spin-polarized positron annihilation
We determined the bulk electronic structure in the prototypical Heusler
compound CuMnAl by measuring the Angular Correlation of Annihilation
Radiation (2D-ACAR) using spin-polarized positrons. To this end, a new
algorithm for reconstructing 3D densities from projections is introduced that
allows us to corroborate the excellent agreement between our electronic
structure calculations and the experimental data. The contribution of each
individual Fermi surface sheet to the magnetization was identified, and summed
to a total spin magnetic moment of
Electron-phonon coupling and superconducting critical temperature of the YIr<sub>2</sub>Si<sub>2</sub> and LaIr<sub>2</sub>Si<sub>2</sub> high-temperature polymorphs from first-principles
DenseNet and Support Vector Machine classifications of major depressive disorder using vertex-wise cortical features
Major depressive disorder (MDD) is a complex psychiatric disorder that
affects the lives of hundreds of millions of individuals around the globe. Even
today, researchers debate if morphological alterations in the brain are linked
to MDD, likely due to the heterogeneity of this disorder. The application of
deep learning tools to neuroimaging data, capable of capturing complex
non-linear patterns, has the potential to provide diagnostic and predictive
biomarkers for MDD. However, previous attempts to demarcate MDD patients and
healthy controls (HC) based on segmented cortical features via linear machine
learning approaches have reported low accuracies. In this study, we used
globally representative data from the ENIGMA-MDD working group containing an
extensive sample of people with MDD (N=2,772) and HC (N=4,240), which allows a
comprehensive analysis with generalizable results. Based on the hypothesis that
integration of vertex-wise cortical features can improve classification
performance, we evaluated the classification of a DenseNet and a Support Vector
Machine (SVM), with the expectation that the former would outperform the
latter. As we analyzed a multi-site sample, we additionally applied the ComBat
harmonization tool to remove potential nuisance effects of site. We found that
both classifiers exhibited close to chance performance (balanced accuracy
DenseNet: 51%; SVM: 53%), when estimated on unseen sites. Slightly higher
classification performance (balanced accuracy DenseNet: 58%; SVM: 55%) was
found when the cross-validation folds contained subjects from all sites,
indicating site effect. In conclusion, the integration of vertex-wise
morphometric features and the use of the non-linear classifier did not lead to
the differentiability between MDD and HC. Our results support the notion that
MDD classification on this combination of features and classifiers is
unfeasible
Transethnic Genome-Wide Association Study Provides Insights in the Genetic Architecture and Heritability of Long QT Syndrome
BACKGROUND: Long QT syndrome (LQTS) is a rare genetic disorder and a major preventable cause of sudden cardiac death in the young. A causal rare genetic variant with large effect size is identified in up to 80% of probands (genotype positive) and cascade family screening shows incomplete penetrance of genetic variants. Furthermore, a proportion of cases meeting diagnostic criteria for LQTS remain genetically elusive despite genetic testing of established genes (genotype negative). These observations raise the possibility that common genetic variants with small effect size contribute to the clinical picture of LQTS. This study aimed to characterize and quantify the contribution of common genetic variation to LQTS disease susceptibility. METHODS: We conducted genome-wide association studies followed by transethnic meta-analysis in 1656 unrelated patients with LQTS of European or Japanese ancestry and 9890 controls to identify susceptibility single nucleotide polymorphisms. We estimated the common variant heritability of LQTS and tested the genetic correlation between LQTS susceptibility and other cardiac traits. Furthermore, we tested the aggregate effect of the 68 single nucleotide polymorphisms previously associated with the QT-interval in the general population using a polygenic risk score. RESULTS: Genome-wide association analysis identified 3 loci associated with LQTS at genome-wide statistical significance (P<5×10-8) near NOS1AP, KCNQ1, and KLF12, and 1 missense variant in KCNE1(p.Asp85Asn) at the suggestive threshold (P<10-6). Heritability analyses showed that ≈15% of variance in overall LQTS susceptibility was attributable to common genetic variation (h2SNP 0.148; standard error 0.019). LQTS susceptibility showed a strong genome-wide genetic correlation with the QT-interval in the general population (rg=0.40; P=3.2×10-3). The polygenic risk score comprising common variants previously associated with the QT-interval in the general population was greater in LQTS cases compared with controls (P<10-13), and it is notable that, among patients with LQTS, this polygenic risk score was greater in patients who were genotype negative compared with those who were genotype positive (P<0.005). CONCLUSIONS: This work establishes an important role for common genetic variation in susceptibility to LQTS. We demonstrate overlap between genetic control of the QT-interval in the general population and genetic factors contributing to LQTS susceptibility. Using polygenic risk score analyses aggregating common genetic variants that modulate the QT-interval in the general population, we provide evidence for a polygenic architecture in genotype negative LQTS.</p
ZrZn2_DMFT
Calculations and data to support our DFT+DMFT study of the electronic structure of ZrZn