Arrigo Calzolari

Dr. Arrigo Calzolari

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Research Focus & Metrics

Academic Career Length

27Years (2000-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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3 January 2024 in Nature
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SDSimon Divilov
Simon Divilov
HEHagen Eckert
Hagen Eckert
DHDavid Hicks
David Hicks
COCorey Oses
Corey Oses
CTCormac Toher
Cormac Toher
SCStefano Curtarolo
Stefano Curtarolo
The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1–3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, most innovation has been slowly driven by experimental means1–3. Hence, advancement in the field needs more theoretical contributions. Here we introduce disordered enthalpy–entropy descriptor (DEED), a descriptor that captures the balance between entropy gains and enthalpy costs, allowing the correct classification of functional synthesizability of multicomponent ceramics, regardless of chemistry and structure. To make our calculations possible, we have developed a convolutional algorithm that drastically reduces computational resources. Moreover, DEED guides the experimental discovery of new single-phase high-entropy carbonitrides and borides. This work, integrated into the AFLOW computational ecosystem, provides an array of potential new candidates, ripe for experimental discoveries.

22 January 2004 in Physical Review B
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ACArrigo Calzolari
Arrigo Calzolari
NMNicola Marzari
Nicola Marzari
ISIvo Souza
Ivo Souza
MNMarco Buongiorno Nardelli
Marco Buongiorno Nardelli
We present a comprehensive first-principles study of the ballistic transport properties of low-dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in the presence of defects. An approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally localized Wannier functions, and the calculation of transport properties by a real-space Green’s function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic-structure calculation, and allows us to directly link the electronic transport properties of a device to the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.

10 June 2003 in Physical Review B
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SNSerge Nakhmanson
Serge Nakhmanson
ACArrigo Calzolari
Arrigo Calzolari
VMVincent Meunier
Vincent Meunier
JBJ. Bernholc
J. Bernholc
MNMarco Buongiorno Nardelli
Marco Buongiorno Nardelli
Ab initio calculations of the spontaneous polarization and piezoelectric properties of boron nitride nanotubes show that they are excellent piezoelectric systems with response values larger than those of piezoelectric polymers. The intrinsic chiral symmetry of the nanotubes induces an exact cancellation of the total spontaneous polarization in ideal, isolated nanotubes of arbitrary indices. Breaking of this symmetry by intertube interaction or elastic deformations induces spontaneous polarization comparable to those of wurtzite semiconductors.

4 June 2014 in Scientific Reports
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Filippo FabbriFilippo Fabbri
Filippo Fabbri
MVMarco Villani
Marco Villani
ACA. Catellani
A. Catellani
ACArrigo Calzolari
Arrigo Calzolari
GCGiancarlo Cicero
Giancarlo Cicero
GSGiancarlo Salviati
Giancarlo Salviati
Although generally ascribed to the presence of defects, an ultimate assignment of the different contributions to the emission spectrum in terms of surface states and deep levels in ZnO nanostructures is still lacking. In this work we unambiguously give first evidence that zinc vacancies at the (1010) nonpolar surfaces are responsible for the green luminescence of ZnO nanostructures. The result is obtained by performing an exhaustive comparison between spatially resolved cathodoluminescence spectroscopy and imaging and ab initio simulations. Our findings are crucial to control undesired recombinations in nanostructured devices.

25 November 2007 in Nature Materials
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ESErrez Shapir
Errez Shapir
HCHezy Cohen
Hezy Cohen
ACArrigo Calzolari
Arrigo Calzolari
CCCarlo Cavazzoni
Carlo Cavazzoni
DRDmitry A. Ryndyk
Dmitry A. Ryndyk
DPDanny Porath
Danny Porath

21 October 2013 in Scientific Reports
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ACArrigo Calzolari
Arrigo Calzolari
MNMarco Buongiorno Nardelli
Marco Buongiorno Nardelli
Using first principles calculations based on density functional theory and a coupled finite-fields/finite-differences approach, we study the dielectric properties, phonon dispersions and Raman spectra of ZnO, a material whose internal polarization fields require special treatment to correctly reproduce the ground state electronic structure and the coupling with external fields. Our results are in excellent agreement with existing experimental measurements and provide an essential reference for the characterization of crystallinity, composition, piezo- and thermo-electricity of the plethora of ZnO-derived nanostructured materials used in optoelectronics and sensor devices.