Publications related to Precision and efficiency in solid-state pseudopotential calculations

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

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

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 ...

Zenodo2024

Memristive Control of Plasmon-Mediated Nonlinear Photoluminescence in Au Nanowires

Konstantin Malchow

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 ...

Amer Chemical Soc2024

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

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 ...

2024

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Grassano, Davide Campi

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 ...

Amer Physical Soc2024

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

Nicola Colonna

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 ...

Amer Chemical Soc2024

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

Zhenyu Wang

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 ...

EPFL2024

Exciton migration in two-dimensional materials

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 ...

Nature Portfolio2024

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

Alfredo Pasquarello, Haiyuan Wang, Wei Chen

Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particular ...

Amer Chemical Soc2024

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

Gabriele Pasquale

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 ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

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 ...

Nature Portfolio2024