Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

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The thermal conductivities of crystals and glasses vary strongly and with opposite trends upon heating, decreasing in crystals and increasing in glasses. Here, we show that the dominant conduction mechanisms of crystals (particle-like propagation) and glas ...

Hyperbolic conservation laws play a critical role in various fields, including aerodynamics, physics, and oceanography. However, traditional physics-informed neural networks (PINNs), despite their remarkable capabilities in solving partial differential equ ...

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 ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

Nonlinear photoluminescence (N-PL) is a broadband photon emission arising from a nonequilibrium heated electron distribution generated at the surface of metallic nanostructures by ultrafast pulsed laser illumination. N-PL is sensitive to surface morphology ...

The scientific progress is significantly transforming contemporary society with the introduction and widespread application of technologies like artificial intelligence and quantum computing. Despite their profound impact, these technologies necessitate en ...

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Incorporating organic semiconductor building blocks as spacer cations into layered hybrid perovskites provides an opportunity to develop new materials with novel optoelectronic properties, including nanoheterojunctions that afford spatial separation of ele ...

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 explore the optical effects that result from the combination of two classes of materials: plasmonic metals with a dominant electric response - combined with high index dielectrics - with a magnetic response. Their interaction leads to complex spectral r ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

As a leading contender to replace lead halide perovskites, tin-based perovskites have demonstrated ever increasing performance in solar cells and light-emitting diodes (LEDs). They tend to be processed with dimethyl sulfoxide (DMSO) solvent, which has been ...

This Ph.D. thesis unveils the unique topological phenomena occurring in such networks, focusing on the intricate interplay between their Floquet topology, the presence of disorder, and their unitary scattering at microscopic and macroscopic scales. Using t ...

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 ...

Using the GKEngine code which simulates an electrostatic plasma with adiabatic electron response under a sheared-slab geometry, an attempt at developing a hybrid approach between the delta-f and full-f schemes to describe plasma profiles exhibiting high fl ...

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 - ...

Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent GW schemes with or ...

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

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Temperature-invariant crystal–glass heat conduction: From meteorites to refractories

A coordinate transformation-based physics-informed neural networks for hyperbolic conservation laws

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

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Memristive Control of Plasmon-Mediated Nonlinear Photoluminescence in Au Nanowires

Electrical and Optical Manifestations of Flat Band Physics in Van der Waals Materials

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

High-throughput screening of Weyl semimetals

Free Charge Carrier Generation by Visible-Light-Absorbing Organic Spacers in Ruddlesden-Popper Layered Perovskites

Automated all-functionals infrared and Raman spectra

Hybrid metasurfaces for light processing

Exciton migration in two-dimensional materials

Controlling Tin Halide Perovskite Oxidation Dynamics in Solution for Perovskite Optoelectronic Devices

Topological photonic transport in disordered scattering networks

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

Gyrokinetic simulations of turbulence in magnetic fusion plasmas using a delta-f PIC scheme with evolving background

Murunskite - a new class of functional material

Band alignments through quasiparticle self-consistent GW with efficient vertex corrections

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems