Publications by Ivano Eligio Castelli

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Ivano Eligio Castelli, Andrea Fedrigucci

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Brokering between tenants for an international materials acceleration platform

Giovanni Pizzi, Ivano Eligio Castelli, Francisco Fernando Ramirez

The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple ...

CELL PRESS2023

Data Management Plans: the Importance of Data Management in the BIG-MAP Project[**]

Nicola Marzari, Giovanni Pizzi, Ivano Eligio Castelli, Martin Uhrin

Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU H2020 BIG-MAP proje ...

WILEY-V C H VERLAG GMBH2021

Workflow Engineering in Materials Design within the BATTERY 2030+Project

Sebastiaan Philippe Huber, Giovanni Pizzi, Leonid Kahle, Ivano Eligio Castelli, Felix Tim Bölle, Jie Yuan

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by ...

WILEY-V C H VERLAG GMBH2021

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Nicola Marzari, Ivano Eligio Castelli

The perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted band gap and energy positions of band edges. In experiments, however, we show here that depending on the pr ...

AMER CHEMICAL SOC2019

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+delta and PrBaCo2O5+delta

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

It is shown that producing PrBaCo2O5+delta and Ba0.5Sr0.5Co0.8Fe0.2O2+delta nanoparticle by a scalable synthesis method leads to high mass activities for the oxygen evolution reaction (OER) with outstanding improvements by 10x and 50x, respectively, compar ...

WILEY-V C H VERLAG GMBH2018

Precision and efficiency in solid-state pseudopotential calculations

Nicolas Frank Mounet, Nicola Marzari, Ivano Eligio Castelli, Gianluca Prandini, Antimo Marrazzo

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...

2018

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Nicolas Frank Mounet, Nicola Marzari, Andrea Cepellotti, Giovanni Pizzi, Marco Gibertini, Andrius Merkys, Ivano Eligio Castelli, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Davide Campi

2018

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

Extensive investigations in understanding the functional mechanisms of metal oxides behind oxygen evolution have been carried out since an electrolyzer has demonstrated promising possibilities as a device to produce hydrogen for electrochemical energy conv ...

Amer Chemical Soc2017

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Alexander Wokaun, Nicola Marzari, Ivano Eligio Castelli

The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible-light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxy ...

Wiley-V C H Verlag Gmbh2017

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Nicola Marzari, Ivano Eligio Castelli

Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...

Amer Chemical Soc2017

Reproducibility in density functional theory calculations of solids

François Gygi, Nicola Marzari, Gian-Marco Rignanese, Lorenzo Paulatto, Ivano Eligio Castelli, Matthias Scheffler

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...

American Association for the Advancement of Science2016

Oxygen Evolution Reaction on La1-xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

The bulk electronic structure, surface composition, conductivity, and electrochemical activity toward the oxygen evolution reaction for the La1-xSrxCoO3 perovskite series (with x = 0, 0.2, 0.4, 0.6, 0.8, 1) are investigated experimentally and theoretically ...

Amer Chemical Soc2015

Calculated optical absorption of different perovskite phases

Ivano Eligio Castelli

We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The cal ...

Royal Society of Chemistry2015