Giovanni Pizzi

Publications associées (43)

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

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

2018

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

Giovanni Pizzi, Boris Kozinsky

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 ...

CAMBRIDGE UNIV PRESS2018

Band structure diagram paths based on crystallography

Giovanni Pizzi

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 ...

Elsevier2017

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

Giovanni Pizzi, Marco Gibertini, Augustin Bussy

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 ...

Amer Physical Soc2017

AiiDA: automated interactive infrastructure and database for computational science

Nicola Marzari, Giovanni Pizzi, Andrea Cepellotti, Boris Kozinsky, Riccardo Sabatini

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a ...

Elsevier Science Bv2016

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

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

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 ...

Nature Publishing Group2016

Methods for engineering polar discontinuities in non-centrosymmetric honeycomb lattices and devices including a two-dimensional insulating material and a polar discontinuity of electric polarization

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

The present invention relates to a device comprising a two-dimensional component, the two-dimensional component including at least one two-dimensional insulating material and including a polar discontinuity of the electric polarization. The present inventi ...

2016

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved i ...

Elsevier Science Bv2014

An updated version of BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky

BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in ...

Elsevier Science Bv2014

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

Nicola Marzari, Giovanni Pizzi

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 ...

Elsevier Science Bv2014

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