Publications by Antimo Marrazzo

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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, ...

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 ...

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 ...

Antimo Marrazzo

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Electronic Structure and Topology of Novel Materials

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

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

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

Many-body perturbation theory calculations using the yambo code

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

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

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

Wannier-function software ecosystem for materials simulations

Wannier90 as a community code: new features and applications

Local Theory of the Insulating State

Precision and efficiency in solid-state pseudopotential calculations

Locality of the anomalous Hall conductivity