Arrigo Calzolari - Researcher

Dr. Arrigo Calzolari
CNR-NANO Istituto Nanoscienze, Centro S3
email: arrigo.calzolari[at]
phone: +39 059 2055627 | fax: +39 059 374794
url : |

Present position & appointments
- Since Apr 2023 - Adjunct Professor Dept. Mechanical Engineering and Materials Science, Duke University, NC, USA
- Since Jan 2023 - Review Editor for Frontiers in Nanotechnology
- Since Oct 2010 – Researcher CNR-NANO S3 Modena, IT (permanent staff)
- Since April 2015 – Member of Center for Extreme Materials, Duraham NC USA
- Since Jan 2016 - Review Editor for Frontiers in Physics

My research activity is focused on the ab initio study - within the Density Functional Theory (DFT) framework and beyond (TDDFT, DFPT) - of the structural, optoelectronic, vibrational, plasmonic and transport properties of materials, nanostructures, molecules, and interfaces, for energy conversion, molecular electronics and nanotechnology applications.

The research activity deals both with the application of state-of-the-art packages for (TD)DFT calculations to interesting physical systems, and with the development and the implementation of original methods for the evaluation of the electronic and transport properties in nanostructure (WanT PROJECT) and spectroscopies (AFLOWpy project).

Specific themes of research include:
-Complex and disordered inorganic materials for plasmonics and electronics (e.g. high entropy alloys, transparent conductors, ceramics, phase change materials, transition metal oxides).
- Hybrid interfaces for organic electronics and spintronics, including: (i) fuctionalization of semiconductor surfaces, such as metal-oxides (ZnO, TiO2, SiO2) SiC, and chalcogenides, for photovoltaics applications; (ii) charge injection in organo-metallic molecule/metal interfaces for molecular electronics; (iii) spinterface in organic radical/metal surfaces for spintronics and quantum computing; (iv) wettability of metallic surfaces for bio-sensing.
- Biomolecules and low-dimensional systems, including molecular sensitizers (anthocyanins, catecholates, Ru-based), organometallic complexes (porphyrins, phthalocyanins), nucleic acids, polypeptides, organic (PPV, PFO, PVD) and inorganic (MMX) polymers, nanowires.
- Development of original methods for materials analysis. This includes numerical methods for (i) ab initio electronic and heat transport in nanostructures (WanT project); (ii) ab initio tight-binding Hamiltonian for material analysis and spectroscopies (AFLOWpy project); (iii) high-throughput simulations for materials genomics.

Selected list of publications
- S. Divilov, H. Eckert, D. Hicks, C. Oses, C. Toher, R. Friedrich, M. Esters, M. J. Mehl1, A. C. Zettel, Y. Lederer, E. Zurek, J.-P. Maria, D. W. Brenner, X. Campilongo, S. Filipović, W. G. Fahrenholtz, C. J. Ryan, C. M. DeSalle, R. J. Crealese, D. E. Wolfe, A. Calzolari, and S. Curtarolo, "Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery", Nature 625, 66–73 (2024) [Nature Research Press]
- F. Tavanti and A. Calzolari "Concurring effect of doping and composition on the thermodynamic properties of amorphous GexSe1-x alloys", Acta Materialia, 266, 119676 (2024).
- A. Calzolari, C. Oses, C. Toher, M. Esters, X. Campilongo, S. P. Stepanoff, D. E. Wolfe and S. Curtarolo, "Plasmonic high-entropy carbides", Nature Communications 13, 5993 (2022). [Behind the Paper]
- V. Lloveras, P. Elías-Rodríguez, L. Bursi, A. R. Goñi, A. Calzolari, and J. Vidal-Gancedo, "Reversible electrochemical switch based on spin-labelled gold nanoparticles with optical and magnetic responses", NanoLett. 22, 768 (2022).
- T. Junghoefer, A. Calzolari, I. Baev, M. Glaser, F. Ciccullo, E. Giangrisostomi, R. Ovsyannikov, F. Kielgast, M. Nissen, J. Schwarz, N. M. Gallagher, A. Rajca, M. Martins, M. B. Casu "Magnetic ordering in metal-free radical thin films", Chem. 8, 1 (2022).
- A. Calzolari, A. Catellani, M. Buongiorno Nardelli, and M. Fornari, "Hyperbolic metamaterials with extreme mechanical hardness", Adv. Opt. Mater. 9, 2001904 (2021).
- D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. Shalaev, A. Boltasseva, and A. Calzolari, "Controlling the plasmonic properties of ultrathin TiN films at the atomic level", ACS Photonics 5, 2816 (2018).
- L. Persano, A. Catellani, C. Dagdeviren, Y. Ma, X. Guo, Y. Huang, A. Calzolari, and D. Pisignano, “Shear piezoelectricity in poly(vinylidenefluoride-co-trifluoroethylene): full piezotensor coefficients by molecular modeling, biaxial transverse response, and use in suspended energy-harvesting nanostructure”, Adv. Mater. 28, 7633 (2016).

Complete list of publications [link]