Publications by Giovanni Pizzi

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Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify accurately and effici ...

Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by ...

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data prin ...

Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the developmen ...

The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields drive a charge recon ...

The near-exponential expansion in computing resources over the last few decades has enabled a rapid increase in the capabilities of computational science, including applications to materials research. In order to harness the available resources and acceler ...

In the race towards high-performance ultra-scaled devices, two-dimensional materials offer an alternative paradigm thanks to their atomic thickness suppressing short-channel effects. It is thus urgent to study the most promising candidates in realistic con ...

wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...

We numerically investigate electronic states, degeneracy lifting, and valley splitting in the conduction band of rolled-up Si/Ge nanotubes. Results are derived from a tight-binding model where the input equilibrium positions of the atoms are obtained by me ...

In this paper we present the Open Software Services for Classrooms and Research (OSSCAR) platform. OSSCAR provides an open collaborative environment to develop and access educational resources in the form of web applications, for which various deployment m ...

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with Jupyter widgets at the core of the interactive functionalities. However, whi ...

Confronted with the explosion of computing power and the vast quantities of materials data thus produced, Gray proposed in 2009 the “Fourth Paradigm of Science: Data-Intensive Discovery through Data Exploration (eScience)" [Gray, J. (2009). The Fourth Para ...

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 ...

Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the center of an ever-increasing research effort, due to their scientific and technological relevance. Raman and infrared spectroscopies are ac ...

Giovanni Pizzi

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Machine-learning accelerated identification of exfoliable two-dimensional materials

Valley-Engineering Mobilities in Two-Dimensional Materials

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Microscopic picture of paraelectric perovskites from structural prototypes

Materials Cloud, a platform for open computational science

Shared metadata for data-centric materials science

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrodinger-Poisson simulations

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

Performance of arsenene and antimonene double-gate MOSFETs from first principles

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Band structure diagram paths based on crystallography

Curvature effects on valley splitting and degeneracy lifting: Case of Si/Ge rolled-up nanotubes

OSSCAR, an open platform for collaborative development of computational tools for education in science

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Jupyter widgets and extensions for education and research in computational physics and chemistry

A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Brokering between tenants for an international materials acceleration platform

Shear and Breathing Modes of Layered Materials