A5010705098- 2D Materials and Applications
- Graphene research and applications
- Quantum and electron transport phenomena
- Perovskite Materials and Applications
- Machine Learning in Materials Science
- Molecular Junctions and Nanostructures
- Surface and Thin Film Phenomena
- Landslides and related hazards
- Dam Engineering and Safety
- Spectroscopy and Quantum Chemical Studies
- Water Systems and Optimization
- Advanced Chemical Physics Studies
- Geotechnical Engineering and Analysis
- MXene and MAX Phase Materials
- Remote Sensing in Agriculture
- Electronic and Structural Properties of Oxides
- Chalcogenide Semiconductor Thin Films
- Land Use and Ecosystem Services
- Chemical and Physical Properties of Materials
- Quantum Dots Synthesis And Properties
- Semiconductor materials and devices
- Nanoplatforms for cancer theranostics
- Advanced NMR Techniques and Applications
- Supramolecular Self-Assembly in Materials
- Geological Modeling and Analysis
University of Trieste
2023-2024
Istituto Superiore per la Protezione e la Ricerca Ambientale
2010-2024
Thomas Young Centre
2019-2024
Imperial College London
2019-2024
Ospedale San Bortolo
2021-2022
University of Cambridge
2019-2020
University of Southampton
2015-2017
Los Alamos National Laboratory
2017
University of California, Berkeley
2017
Lawrence Berkeley National Laboratory
2017
Abstract W annier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It interfaced to many widely used electronic-structure codes thanks its independence the basis sets representing these In past few years development has transitioned community-driven model; this resulted in number new developments that have been recently released v3.0. article we describe functionalities, include implementation features...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from matrix, which constructed spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms periodic sinc (psinc) functions. During calculation, both matrix and NGWFs are optimized localization constraints. By taking advantage localization, able...
Abstract Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation electron correlation effects. In this work, we study structure transition metal dichalcogenide homo- and heterobilayers are obtained by combining MoS 2 , WS MoSe WSe monolayers, show how band properties depend on chemical composition well its twist angle. We determine relaxed atomic using classical force fields calculate a tight-binding...
Abstract Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and build accurate tight-binding models for scale-bridging simulations. At the same time, high-throughput (HT) computational design is an emergent field promises accelerate reliable cost-effective optimisation of new with target properties. The use MLWFs in HT workflows has been hampered by fact generating...
Abstract A detailed understanding of interacting electrons in twisted bilayer graphene (tBLG) near the magic angle is required to gain insights into physical origin observed broken symmetry phases. Here, we present extensive atomistic Hartree theory calculations electronic properties tBLG (semi-)metallic phase as function doping and twist angle. Specifically, calculate quasiparticle properties, such band structure, density states (DOS) local (LDOS), which are directly accessible...
Moir\'e patterns with a superlattice potential can be formed by vertically stacking two layered materials relative twist or lattice constant mismatch. The moir\'e generate flat bands that result in new correlated insulating, superconducting, and topological states. Strong electron correlations, tunable the fractional filling, have been observed both graphene transition metal dichalcogenide (TMD) based systems. In addition, TMD systems, landscape trap interlayer excitons (IX) at specific...
Abstract Two-dimensional moiré materials provide a highly tunable platform to investigate strongly correlated electronic states. Such emergent many-body phenomena can be optically probed in systems created by stacking two layers of transition metal dichalcogenide semiconductors: injected excitons interact with itinerant carriers occupying narrow bands form exciton-polarons sensitive strong correlations. Here, we the behaviour dressed Fermi sea localised superlattice molybdenum diselenide...
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena are tunable by applied electric field. Here we study the atomic and electronic properties of three different bilayers: bilayers composed two AB stacked (AB/AB), AA (AA/AA), well heterosystems one (AB/AA). The structure is determined using classical force fields. We find inner layers exhibit significant in-plane out-of-plane relaxations, similar to twisted...
The existence of a flat band near the Fermi level can be suitable platform for emergence interesting phenomena in condensed matter physics. Recently, ${\mathrm{NbOCl}}_{2}$ monolayer has been experimentally synthesized [Q. Guo et al., Nature (London) 613, 53 (2023)], which and isolated valence band. Motivated by recent experiment, we investigate origin as well electronic, optical, photocatalytic, magnetic properties combining density functional theory many-body quantum perturbation theory....
The increasing occurrence of geohazards such as landslides, rockfalls, and slope instabilities, often exacerbated by climate change human activities, highlights the urgent need for innovative tools to assess monitor these phenomena effectively. While conventional techniques in field Remote Sensing laser scanning (LiDAR), aerial photogrammetry, satellite interferometry (InSAR), have proven invaluable geohazard analysis, they require significant financial technical resources. In this context,...
Iterative energy minimization with the aim of achieving self-consistency is a common feature Born-Oppenheimer molecular dynamics (BOMD) and classical polarizable force fields. In former, electronic degrees freedom are optimized, while latter often involves an iterative determination induced point dipoles. The computational effort procedure can be reduced by re-using converged solutions from previous time steps. However, this must done carefully, as not to break time-reversal symmetry, which...
The effective interaction between electrons in two-dimensional materials can be modified by their environment, enabling control of electronic correlations and phases. Here, we study the dependence twisted bilayer graphene (tBLG) on separation to metallic gate(s) two device configurations. Using an atomistic tight-binding model, determine Hubbard parameters flat bands as a function gate separation, taking into account screening from gate(s), dielectric spacer layers, tBLG itself. We critical...
This paper discusses some methodological aspects for the production of susceptibility maps slope instability developed within CARG Project (Geological Cartography Italy at 1:50,000 scale). It describes an example a map in presence low susceptibility, using database having zero or negligible cost, with aim to test methodologies that can be easily reproducible get first estimate landslide on wide area. Two statistical approaches have been applied: non-parametric conditional analysis and...
Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit DFT-MD approaches lies in the ability to naturally take into account effects temperature and anharmonicity, without having introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on plays pivotal role understanding assignment experimental peaks bands at finite temperature, particularly case floppy...
Abstract The interplay of charge, spin, lattice and orbital degrees freedom leads to a variety emergent phenomena in strongly correlated systems. In transition-metal-dichalcogenide-based moiré heterostructures, recent observations phases can be described by triangular-lattice single-orbital Hubbard models based on bands derived from the Brillouin-zone corners—the so-called K valleys. Richer phase diagrams multi-orbital are possible with hexagonal lattices that host at zone centre—called Γ...
The existence of a flat band near the Fermi level can be suitable platform for emergence interesting phenomena in condensed matter physics. Recently, NbOCl2 monolayer has been experimentally synthesized [Nature 613 (2023) 53], which and isolated valence band. We show that monolayers based on other elements group 5 periodic table, including V Ta atoms, also have Motivated by recent experiment, we investigate origin as well electronic, optical, photocatalytic, magnetic properties combining...
This paper proposes a methodology for managing groundwater monitoring directly in the field through specific data entry system installed on mobile devices and relational geographic database that allows visualization querying of via web interface. The study area is city Rome, where approximately 150 piezometers wells, currently manually monitored twice year. proposed method uses Enterprise cloud platform (ESRI, 2024) managed by ISPRA-SNPA, which guarantees repository collected an online use...
Images collected by optical and radar satellite sensors represent a most viable solution for the extraction of biophysical parameters earth surface. The mid-resolution dataset acquired Landsat Sentinel satellites have recently become available free charge all users. At same time, some software image processing GIS, like QGIS, R, ImageJ, reached high level maturity large community users, thanks to their open source license. In this project, images been used assessment grassland biomass....
Abstract Twisted double bilayer graphene (tDBLG) is a moiré material that has recently generated significant interest because of the observation correlated phases near magic angle. We carry out atomistic Hartree theory calculations to study role electron–electron interactions in normal state tDBLG. In contrast twisted graphene, we find such do not result doping-dependent deformations electronic band structure However, play an important for presence perpendicular electric field as they screen...
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation electron correlation effects. In this work, we study structure transition metal dichalcogenide (TMD) homo- and heterobilayers are obtained by combining MoS$_2$, WS$_2$, MoSe$_2$ WSe$_2$ monolayers, show how band properties depend on chemical composition well its twist angle. We determine relaxed atomic using classical force fields calculate a...
The Groundwater Monitoring Network of Rome (GMNR) was born on 2014 when the Environmental Protection Department Roma Capitale (Municipality Rome) decided to dedicate more than 200 existing water wells (mainly developed for green areas irrigation) also monitoring purposes. GMNR considerably contributed development new Hydrogeological Map 2015. Recently, by an agreement between and ISPRA (Geological Survey Italy) activities have been strengthen, several surveyed all data are inserted available...
[Article in Italian] Le attività avviate per la realizzazione di una Carta Idrogeologica d’Italia alla scala 1:500.000