Explanipedia

Surface properties of hexagonal Si and Ge: First-principles study of energetics, atomic relaxation, and electronic structure Open

Martin Keller, Abderrezak Belabbes, J. Furthmüller, F. Bechstedt, Silvana Botti · 2025

Low-index surfaces of hexagonal (lonsdaleite) silicon and germanium polytypes, 2H-Si and 2H-Ge, are investigated using density functional theory calculations for structural optimization and approximate quasiparticle methods for electronic …

Unconventional cross sections in zinc phosphide nanowires grown using exclusively earth-abundant components Open

Simon Escobar Steinvall, Hampus Thulin, N. Kawashima, Francesco Salutari, Jonas Johansson , et al. · 2025

To enable lightweight and flexible solar cell applications it is imperative to develop direct bandgap absorber materials. Moreover, to enhance the potential sustainability impact of the technologies there is a drive to base the devices on …

Universal machine learning potentials for systems with reduced dimensionality Open

Giulio Benedini, Antoine Loew, Matti Hellström, Silvana Botti, Miguel Marques · 2025

The maximum Tc of conventional superconductors at ambient pressure Open

Kun Gao, Tiago F. T. Cerqueira, Antonio Sanna, Yue‐Wen Fang, Đorđe Dangić , et al. · 2025

Universal Machine Learning Potential for Systems with Reduced Dimensionality Open

Giulio Benedini, Antoine Loew, Matti Hellström, Silvana Botti, Miguel A. L. Marques · 2025

We present a benchmark designed to evaluate the predictive capabilities of universal machine learning interatomic potentials across systems of varying dimensionality. Specifically, our benchmark tests zero- (molecules, atomic clusters, etc…

Enhanced Superconductivity in X 4 H 15 Compounds via Hole‐Doping at Ambient Pressure Open

Kun Gao, Wenwen Cui, Tiago F. T. Cerqueira, Hai‐Chen Wang, Silvana Botti , et al. · 2025

This study presents a computational investigation of X 4 H 15 compounds (where X represents a metal) as potential superconductors at ambient conditions or under pressure. Through systematic density functional theory calculations and electr…

Universal machine learning interatomic potentials are ready for phonons Open

Antoine Loew, D. Y. Sun, Hai‐Chen Wang, Silvana Botti, Miguel A. L. Marques · 2025

There has been an ongoing race for the past several years to develop the best universal machine learning interatomic potential. This progress has led to increasingly accurate models for predicting energy, forces, and stresses, combining in…

Electronic structure reorganization in MPS3 via d-shell-selective alkali metal doping Open

Jonah Elias Nitschke, Preeti Bhumla, Till Willershausen, Patrick Merisescu, David Maximilian Janas , et al. · 2025

Semiconducting two-dimensional (2D) antiferromagnetic (AFM) transition-metal thiophosphates (MPS3) offer promising opportunities for spintronic applications due to their highly tunable electronic properties. While alloying and intercalatio…

Real-time simulations of laser-induced electron excitations in crystalline ZnO Open

Chen Xiao, Thomas Lettau, Giancarlo Soavi, Nicolas Tancogne-Dejean, Silvana Botti · 2025

We investigate non-equilibrium electron dynamics in crystalline ZnO induced by ultrashort, relatively intense, infrared laser pulses. Our focus is on understanding the mechanism that facilitates efficient conduction band population in ZnO …

The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure Open

Kun Gao, Tiago F. T. Cerqueira, Antonio Sanna, Yue‐Wen Fang, Đorđe Dangić , et al. · 2025

The theoretical maximum critical temperature ($T_c$) for conventional superconductors at ambient pressure remains a fundamental question in condensed matter physics. Through analysis of electron-phonon calculations for over 20,000 metals, …

Link between graphene features and the resulting functionality of quasi-van der Waals Zn 3 P 2 Open

Thomas Hagger, Helena Rabelo, Chiara Mastropasqua, Ahmed El Alouani, Stefano Marinoni , et al. · 2025

Zn 3 P 2 growth on graphene: triangular grain nucleation on atomic steps of graphene substrates and its growth window.

Universal Machine Learning Interatomic Potentials are Ready for Phonons Open

Antoine Loew, Dewen Sun, Hai‐Chen Wang, Silvana Botti, Miguel A. L. Marques · 2024

There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining inno…

Assessing Exchange-Correlation Functionals for Accurate Densities of Solids Open

Ayoub Aouina, Pedro Borlido, Miguel A. L. Marques, Silvana Botti · 2024

The success of Kohn-Sham density functional theory in predicting electronic properties from first-principles is key to its ubiquitous presence in condensed matter research. Central to this theory is the exchange-correlation functional, whi…

Improving machine-learning models in materials science through large datasets Open

Jonathan Schmidt, Tiago F. T. Cerqueira, A. Romero, Antoine Loew, Fabian Jäger , et al. · 2024

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Open

Matthew L. Evans, J. Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B. Andersson , et al. · 2024

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials a…

A non-orthogonal representation of the chemical space Open

Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques · 2024

We present a novel approach to generate a fingerprint for crystalline materials that balances efficiency for machine processing and human interpretability, allowing its application in both machine learning inference and understanding of st…

Direct bandgap quantum wells in hexagonal Silicon Germanium Open

Wouter H. J. Peeters, Victor T. van Lange, Abderrezak Belabbes, Max C. van Hemert, M. Jansen , et al. · 2024

Direct bandgap quantum wells in hexagonal Silicon Germanium Open

Erik P. A. M. Bakkers, Wouter H. J. Peeters, V. N. Lange, Abderrezak Belabbes, Max C. van Hemert , et al. · 2024

Silicon is indisputably the most advanced material for scalable electronics, but it is a poor choice for active photonic applications, due to its indirect band gap. The recently developed hexagonal (hex-)Si1−xGex semiconductor features a d…

Ni‐Alloyed Copper Iodide Thin Films: Microstructural Features and Functional Performance Open

Christiane Dethloff, Katrin Thieme, Susanne Selle, Michael Seifert, Sofie Vogt , et al. · 2024

To tailor electrical properties of often degenerate pristine CuI, Ni is introduced as alloy constituent. Cosputtering in a reactive, but also in an inert atmosphere as well as pulsed laser deposition (PLD), is used to grow thin films. The …

Prediction of high- superconductivity in ternary actinium beryllium hydrides at low pressure Open

Kun Gao, Wenwen Cui, Jingming Shi, A.P. Durajski, Jian Hao , et al. · 2024

Hydrogen-rich superconductors are promising candidates to achieve room-temperature superconductivity. However, the extreme pressures needed to stabilize these structures significantly limit their practical applications. An effective strate…

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Open

Matthew L. Evans, J. Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B. Andersson , et al. · 2024

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a federation of databases, enhancing the accessibility and discoverability of materials and chemi…

Improving Machine-Learning Models in Materials Science Through Large Datasets Open

Jonathan Schmidt, Tiago F. T. Cerqueira, A. Romero, Antoine Loew, Fabian Jäger , et al. · 2024

Computational prediction and characterization of CuI-based ternary p-type transparent conductors Open

Michael Seifert, Tomáš Rauch, Miguel A. L. Marques, Silvana Botti · 2024

We report on the ab initio structure prediction of ternary Cu(S,Se)I alloys and characterise the discovered candidate systems for applications as p-type transparent conductors.

Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI Open

Ron Hildebrandt, Michael Seifert, Janine George, S. Blaurock, Silvana Botti , et al. · 2023

We demonstrate the determination of anharmonic acoustic phonon properties via second-order Raman scattering exemplarily on copper iodide single crystals. The origin of multi-phonon features from the second-order Raman spectra was assigned …

Peculiar bond length dependence in (Ag,Cu)GaSe2 alloys and its impact on the bandgap bowing Open

Hans H. Falk, Stefanie Eckner, Michael Seifert, Konrad Ritter, S. Levcenko , et al. · 2023

Contrary to other semiconductor alloys, incorporation of Ag into CuGaSe2 increases the bandgap, even though the lattice expands, and the Ga–Se bond length is theoretically predicted to decrease rather than increase. Herein, we experimental…

Dynamical Franz-Keldysh Effect in Diamond in the Deep Ultraviolet Probed by Transient Absorption and Dispersion Spectroscopy Using a Miniature Beamline Open

Jan Reislöhner, Xiao Chen, Doyeong Kim, Silvana Botti, Adrian N. Pfeiffer · 2023

Here, we introduce a miniature beamline for transient absorption and dispersion spectroscopy, using a tailored deep ultraviolet field immediately after the noncollinear generation without subsequent optical elements. We explore the near-ba…

FAIR Research Data With NOMAD Open

Markus Scheidgen, Sebastian Brückner, Sándor Brockhauser, Luca M. Ghiringhelli, Felix Dietrich , et al. · 2023

Scientific research is becoming increasingly data centric, which requires more effort to manage, share, and publish data.NOMAD is a web-based platform that provides research data management (RDM) for materials-science data. In addition to …

FAIRmat Guide to Writing Data Management Plans Open

Ahmed E. Mansour, Lucia Rotheray, Kerstin Helbig, Silvana Botti, Heiko B. Weber , et al. · 2023

Research data management is becoming an increasingly important topic due to the growing amounts of types, formats, and sizes of data produced by scientific research. In addition, a growing demand to make data accessible and comprehensible …

Transfer learning on large datasets for the accurate prediction of material properties Open

Noah Hoffmann, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques · 2023

This repository contains data and trained models for the article 'Transfer learning on large datasets for the accurate prediction of material properties'. https://arxiv.org/abs/2303.03000

Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI Open

Ron Hildebrandt, Michael Seifert, Janine George, S. Blaurock, Silvana Botti , et al. · 2023

We demonstrate the determination of anharmonic acoustic phonon properties via second-order Raman scattering exemplarily on copper iodide single crystals. The origin of multi-phonon features from the second-order Raman spectra was assigned …

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