Publications by Nicola Colonna

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

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

Ultrafast frustration breaking and magnetophononic driving of singlet excitations in a quantum magnet

Bruce Normand, Christian Rüegg, Nicola Colonna

Ideal magnetic frustration forms the basis for the emergence of exotic quantum spin states that are entirely nonmagnetic. Such singlet spin states are the defining feature of the Shastry-Sutherland model, and of its faithful materials realization in the qu ...

2023

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Vladimir N. Strocov, Neeraj Kumar

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

Majed Chergui, Alfredo Pasquarello, Nicola Colonna, Michele Puppin, Oliviero Cannelli, Ludmila Maria Diniz Leroy

A comprehensive microscopic description of thermally induceddistortions in lead halide perovskites is crucial for their realistic applications, yetstill unclear. Here, we quantify the effects of thermal activation in CsPbBr3nanocrystals across length scale ...

AMER CHEMICAL SOC2022

Nanoscale-Resolved Surface-to-Bulk Electron Transport in CsPbBr3 Perovskite

Majed Chergui, Nicola Marzari, Marco Grioni, Nicola Colonna, Michele Puppin, Alberto Crepaldi, Gianmarco Gatti, Serhii Polishchuk

Describing the nanoscale charge carrier transport at surfaces and interfaces is fundamental for designing highperformance optoelectronic devices. To achieve this, we employ time-and angle-resolved photoelectron spectroscopy with ultraviolet pump and extrem ...

AMER CHEMICAL SOC2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

AMER PHYSICAL SOC2022

Design of the third-generation lead-based neutron spallation target for the neutron time-of-flight facility at CERN

Roland Logé, Nicola Colonna, Raffaele Esposito

The neutron time-of-flight (n_TOF) facility at the European Laboratory for Particle Physics (CERN) is a pulsed white-spectrum neutron spallation source producing neutrons for two experimental areas: the Experimental Area 1 (EAR1), located 185 m horizontall ...

2021

Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals

Majed Chergui, Nicola Colonna, Michele Puppin, Giulia Fulvia Mancini, Thomas Charles Henry Rossi, Andre Al Haddad, Dominik Kinschel, Oliviero Cannelli, James Michael Budarz, Ludmila Maria Diniz Leroy

The development of next-generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar lattice in out-of-equilibrium conditions. While it has become increasingly evident fo ...

2021