Publications de Antimo Marrazzo

Wannier-function software ecosystem for materials simulations

Nicola Marzari, Antimo Marrazzo, Junfeng Qiao

Over the past two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished. This environment in ...

2024

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

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

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 ...

NATURE PORTFOLIO2023

Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials

Nicola Marzari, Antimo Marrazzo, Davide Campi, Davide Grassano

Quantum spin Hall insulators are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a finite band gap in the bulk and gapless, topologically protected edge states ...

Amer Physical Soc2023

Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions

Marco Gibertini, Antimo Marrazzo

Quantum spin Hall insulators (QSHI) have been proposed to power several applications, many of which rely on the possibility to switch on and off the non-trivial topology. Typically this control is achieved through strain or electric fields, which require e ...

NATURE PORTFOLIO2022

Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO

Nicola Marzari, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Rong Zhang

A recent 2D spinFET concept proposes to switch electrostatically between two separate sublayers with strong and opposite intrinsic Rashba effects, exploiting the spin-layer-locking mechanism in centrosymmetric materials with local dipole fields. Here, we p ...

AMER CHEMICAL SOC2021

Automated high-throughput Wannierisation

Nicola Marzari, Giovanni Pizzi, Antimo Marrazzo

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At ...

2020

Wannier90 as a community code: new features and applications

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Lorenzo Paulatto, Hyungjun Lee, Daniel John Gilles Marchand, Antimo Marrazzo, Samuel Poncé, Junfeng Qiao

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...

2020

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

AMER PHYSICAL SOC2020

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

Recently, the very first large-gap Kane-Mele quantum spin Hall insulator was predicted to be monolayer jacutingaite (Pt2HgSe3), a naturally occurring exfoliable mineral discovered in Brazil in 2008. The stacking of quantum spin Hall monolayers into a van-d ...

AMER PHYSICAL SOC2020

Many-body perturbation theory calculations using the yambo code

Gianluca Prandini, Antimo Marrazzo, Andrea Ferretti

yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory c ...

2019

Local Theory of the Insulating State

Antimo Marrazzo

An insulator differs from a metal because of a different organization of the electrons in their ground state. In recent years this feature has been probed by means of a geometrical property, the quantum metric tensor, which addresses the system as a whole, ...

AMER PHYSICAL SOC2019

Electronic Structure and Topology of Novel Materials

Antimo Marrazzo

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

EPFL2019

Relative Abundance of Z(2) Topological Order in Exfoliable Two-Dimensional Insulators

Nicolas Frank Mounet, Nicola Marzari, Marco Gibertini, Antimo Marrazzo, Davide Campi

Quantum spin Hall insulators make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. In the presence of time-reversal symmetry, Z(2) topological order distinguishes the topological phase f ...

AMER CHEMICAL SOC2019

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator

Nicolas Frank Mounet, Nicola Marzari, Marco Gibertini, Antimo Marrazzo, Davide Campi

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

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

Locality of the anomalous Hall conductivity

Antimo Marrazzo

The geometrical intrinsic contribution to the anomalous Hall conductivity (AHC) of a metal is commonly expressed as a reciprocal-space integral: as such, it only addresses unbounded and macroscopically homogeneous samples. Here we show that the geometrical ...

Amer Physical Soc2017

Irrelevance of the Boundary on the Magnetization of Metals

Antimo Marrazzo

The macroscopic current density responsible for the mean magnetization M of a uniformly magnetized bounded sample is localized near its surface. In order to evaluate M one needs the current distribution in the whole sample: bulk and boundary. In recent yea ...

Amer Physical Soc2016