27 citations · 83 across the 11 of their papers we have counts for
15 papers
A grand potential for molten-salt electrochemical phase diagrams from first principles
Lorenzo Bastonero, Lucio Colombi Ciacchi, Nicola Marzari
The clean-energy transition is driving unprecedented demand for metals, whose extraction is among the largest industrial sources of carbon emissions. Molten-salt electrolysis offer…
Extreme anharmonicity determines the superionic transition in the prototypical antifluorite LiO
Lorenzo Bastonero, Chiara Cignarella, Nicola Marzari +1
Superionic conductors are promising electrolyte candidates for all-solid-state batteries, thanks to their liquid-like ionic mobility. In the prototypical lithium-ion oxide superion…
Experimentally constrained modeling of the Pockels response of KNbO3 and KTaNbO3
Virginie de Mestral, Lorenzo Bastonero, Petr Bednyakov +6
The soft-mode of electro-optic (EO) metal-oxide perovskites plays a critical role in determining their Pockels responses. This is the case of potassium tantalate niobate (KTN), whi…
Resonant Raman spectroscopies beyond density-functional theory
Aleksandr Poliukhin, Corto Babs Aubry, Lorenzo Bastonero +1
Resonant Raman spectroscopy probes, in a single measurement, how electrons and phonons couple in a material. Density-functional theory (DFT) typically reproduces well phonon freque…
Predicting challenging phase transitions with Bayesian active learning
Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella +2
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the…
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
Extreme anharmonicity and thermal contraction of 1D wires
Chiara Cignarella, Lorenzo Bastonero, Lorenzo Monacelli +1
Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throug…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga +3
We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory, the modern theory of polarization exploiting the e…
First-principles Hubbard parameters with automated and reproducible workflows
Lorenzo Bastonero, Cristiano Malica, Eric Macke +4
We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard and parameters from first-principles. By leveraging density-functional…
BaZrS Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals
Rasmus Svejstrup Nielsen, Ángel Labordet Álvarez, Yvonne Tomm +8
Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS attracting significant attenti…
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
Marnik Bercx, Samuel Poncé, Yiming Zhang +8
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally kn…
First-principles characterization of thermal conductivity in LaPO4-based alloys
Anees Pazhedath, Lorenzo Bastonero, Nicola Marzari +1
Alloys based on lanthanum phosphate (LaPO) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperat…
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO
G. Gebreyesus, Lorenzo Bastonero, Michele Kotiuga +2
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO using Hubbard-corrected density-functional theory. By employing density-functional pertur…
Automated all-functionals infrared and Raman spectra
Lorenzo Bastonero, Nicola Marzari
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' f…