Soft-phonon driven hexagonal-orthorhombic phase transition in BaVS3

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To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Electron-cyclotron waves are a tool commonly used in tokamaks, in particular to drive current. Their ability to drive current in a very localized manner renders them an optimal tool for MHD mode mitigation. However, such applications require high accuracy ...

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

In the rapidly expanding field of topological materials there is growing interest in systems whose topological electronic band features can be induced or controlled by magnetism. Magnetic Weyl semimetals, which contain linear band crossings near the Fermi ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

We report measurements of the in-plane thermoelectric power (TEP) for an overdoped (OD) crystal of the single layer cuprate superconductor Tl2Ba2CuO6+x (Tl2201) at several hole concentrations (p), from 300 or 400 K to below the superconducting transition t ...

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

Quenched disorder slows down the scrambling of quantum information. Using a bottom-up approach, we formulate a kinetic theory of scrambling in a correlated metal near a superconducting transition, following the scrambling dynamics as the impurity scatterin ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

In rare earth nickelates, the metal-to-insulator transition observed as a function of temperature can be described using an electronic and a structural order parameter. The electronic one is linked to the electronic disproportionation observed below the tr ...

Recently developed microchannel plates (MCPs) based on amorphous silicon offer potential advantages with respect to glass based ones. In this context, secondary electron emission (SEE) at very low energies below 100 eV has been studied for relevant materia ...

The significant discrepancy observed between the predicted and experimental switching fields in correlated insulators under a DC electric field far-from-equilibrium necessitates a reevaluation of current microscopic understanding. Here we show that an elec ...

The spin waves in single crystals of the layered van der Waals antiferromagnet CoPS3 have been measured using inelastic neutron scattering. The data show four distinct spin wave branches with large (>14 meV) energy gaps at the Brillouin zone center indicat ...

We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5d1 transition-metal double perovskite Cs2TaCl6 using a combination of computational and experimental techniques. Our heat ca ...

Soft-phonon driven hexagonal-orthorhombic phase transition in BaVS3

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Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Automated all-functionals infrared and Raman spectra

Orbital-Resolved DFT plus U for Molecules and Solids

Impact of microwave beam scattering by density fluctuations on the electron-cyclotron power deposition profile in tokamaks

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Weyl metallic state induced by helical magnetic order

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Thermoelectric power of overdoped Tl2201 crystals: charge density waves and T1 and T2 resistivities

Electronic transport in graphene with out-of-plane disorder

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Murunskite - a new class of functional material

Many-body screening effects in liquid water

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Kinetics of information scrambling in correlated metals: Disorder-driven transition from shock wave to Fisher or Kolmogorov-Petrovsky-Piskunov dynamics

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Electronic Coupling of Metal-to-Insulator Transitions in Nickelate-Based Heterostructures

A comprehensive analysis of electron emission from a-Si:H/Al2O3 at low energies

Correlated insulator collapse due to quantum avalanche via in-gap ladder states

Spin wave spectra of single crystal CoPS3

Charge multipole correlations and order in Cs2TaCl6