Themes proposed for the XLI Edition 2025

The recent discovery of AV3Sb5 (A = K, Rb, Cs) metals provides an exciting realization of the kagome lattice, which is known to host exotic electronic phases owing to the presence of Fermi surface instabilities around the Van Hove singularities [1,2]. These materials indeed exhibit multiple structural instabilities and charge modulations, eventually forming a superconducting state, potentially of unconventional origin.

In this project, we will employ advanced local spectroscopic techniques such as Muon Spin Rotation and Nuclear Magnetic Resonance, in combination with cutting-edge computational methods, to investigate the microscopic nature of these emergent quantum phases [3-6]. Our goal is to uncover the nature of the CDW and the superconducting states and to explore their interrelation. This research will deepen our understanding of correlated quantum matter and provide critical insights into the
fundamental physics linking charge orders and superconductivity.

References:
[1] M. L. Kiesel et al., “Unconventional Fermi Surface Instabilities in the Kagome Hubbard Model”, Phys. Rev. Lett. 110, 126405 (2013) https://doi.org/10.1103/PhysRevLett.110.126405
[2] S.D. Wilson, B.R. Ortiz, “AV3Sb5 kagome superconductors” Nat. Rev. Mater. 9, 420 (2024) – https://doi.org/10.1038/s41578-024-00677-y
[3] J. Frassineti, et al., “Microscopic nature of the charge-density wave in the kagome superconductor RbV3⁢Sb5”, Phys. Rev. Research 5, L012017 (2023) – https://doi.org/10.1103/PhysRevResearch.5.L012017
[4] J. N. Graham, et al. “Depth-dependent study of time-reversal symmetry-breaking in the kagome superconductor AV3Sb5”, Nat. Commun. 15, 8978 (2024) – https://doi.org/10.1038/s41467-024-52688-6
[5] F. Mazzola, et al. Anomalous spin-optical helical effect in Ti-based kagome metal – arXiv:2502.19589 https://arxiv.org/abs/2502.19589
[6] P. Bonfà, et al. Unveiling the nature of electronic transitions in RbV3Sb5 with Avoided Level Crossing μSR, arXiv:2411.04848 – https://arxiv.org/abs/2411.04848

This doctoral programme, lying at the intersection of physics, machine learning, and materials science, focusses on the development of physics-inspired machine-learning methods for the simulation and understanding of condensed matter systems. Specific research lines include, but are not limited to, the investigation of the fundamental laws of physics underpinning modern machine-learning models, as well as the development of data-driven techniques for atomistic simulations, with applications ranging from of transport phenomena in nanodevices, to the spectroscopic characterization battery materials and the design of quantum materials. 

Collaborazioni principali @ UNIMORE: G. Goldoni, M. Govoni, E. Molinari, A. Ruini, 

Collaborazioni principali @ CNR-NANO: D. Prezzi

Collaborazioni principali esterne: SISSA (S. Baroni); EPFL (M. Ceriotti); TUDelft (K. Rossi); RBI Zagreb (I. Lončarić)

This PhD project aims to investigate electron-phonon and phonon-phonon interactions beyond the standard linear and harmonic approximations, with the goal of providing a more accurate understanding of complex material properties. The first research line will focus on nonlinear electron-phonon coupling [1], which has proven essential in systems such as doped manganites, halide perovskites, quantum paraelectrics, and materials exhibiting superconductivity or charge-density-wave correlations. Recent developments in ab initio methodologies will be employed to study electronic transport and structural stability in such systems. The second line of research concerns the efficient inclusion of anharmonic effects in the description of electronic and vibrational properties of systems [2,3,4]. These developments aim to expand the scope and applicability of simulations, enabling more sophisticated analyses while significantly reducing computational costs. The project will combine methodological innovation, numerical implementation, and applications to technologically relevant materials.

Collaborators: Prof. Ion Errea (UPV/EHU, Spain), Dr. Dino Novko (IoP, Croatia), Dr. Ivor Lončarić (RBI, Croatia)

References:

[1] R. Bianco, I. Errea, “Non-perturbative theory of the electron-phonon coupling and its first-principles implementation”, arXiv:2303.02621 (2023)

[2] L. Monacelli et al, “The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects”, Journal of Physics: Condensed Matter 33, 363001 (2021)

[3] https://sscha.eu/

[4] N. Girotto et al, “Electron-mediated anharmonicity and its role in the Raman spectrum of graphene”, npj Comput Mater 11, 114 (2025)

Approaching a new era of quantum technologies the storing and routing of energy and information is a fundamental task for all quantum processes. The objective of this research firstly relies on the optimization of the structure for storing energy and information adopting quantum methodologies to pave the way to the optimization of quantum batteries. Exploiting the bond between energy and information, the focus of the present work is also the design of robust networks for quantum data routing, which is a fundamental building block in all quantum information fields. After the routing procedure, to extract the information encoded in the quantum system, the study will also focus on efficient and frontier metrological methodologies to gain information from realistic systems which support the physical implementation of quantum walks. The theoretical and computational methodologies, mainly based on a quantum walk paradigm, are used to model the structure of the quantum router or battery and combined with the application of quantum chirality allow to outperform classical procedures.

Collaborations: M.G.A. Paris, Quantum Technology Lab & Quantum Mechanics Group, Dept of Physics, Università degli studi di Milano.

References:

1) Entropy 27, 498 (2025)

2) Phys. Rev. A 111, 032439 (2025)

3) Scientific Reports 14, 19933 (2024)

4) New J. Phys. 26, 053024 (2024)

M. Gibertini et al, Nature Nanotechnology 14, 1116 (2019)

Reducing the thickness of layered materials down to the ultimate monolayer limit can disclose manifold unexpected phenomena. Among these, two appear to be particularly fascinating. On one side magnetism that, although becoming more fragile in 2D, can occur in unprecedented phases (like the Berezinskii–Kosterlitz–Thouless phase) and can be easily manipulated through electric fields, doping, etc. On the other side, 2D materials can host topological states of matter like the quantum spin-Hall phase or, in combination with magnetism, the anomalous Hall phase. Remarkably, 2D monolayers can be easily combined into van der Waals (vdW) heterostructures that display emergent properties not present in the parent compounds, thus expanding the portfolio of promising materials. Interestingly, the low dimensionality and the presence of nearby layers in vdW heterostructures affects also electron-phonon interactions and their effect on materials properties. Research activities in this field might focus on the prediction from first-principles simulations of novel magnetic and topological 2D materials and vdW heterostructures, and their characterization towards spintronics and valleytronics applications, including the effect of electron-phonon interactions. Projects within this area will be likely performed in collaboration with theoretical and experimental groups: Nicola Marzari (EPFL, Switzerland), Prof Silvia Picozzi (U. Milano-Bicocca), Dr Antimo Marrazzo (SISSA), Dr Thibault Sohier (CNRS Montpellier, France), Alberto Morpurgo (U. Geneva, Switzerland).

References:

A Marrazzo and M. Gibertini, npj 2D Materials and Applications 6, 30 (2022)

F. Yao et al, Nature Nanotechnology 20, 609 (2025)

The in silico design of materials with desired functionalities for future technologies is developing enormously thanks to the rapid evolution of high-performance computing, data analysis and ML, combined with increasingly predictive methods for the study of fundamental properties. The integration of these components is crucial to accelerate the discovery of new materials in view of the ecological transition. In this context, we propose two PhD projects.

[1] Ab initio spectroscopies for interfaces/interphases in next-generation battery materials The project involves the development/use of automated protocols for calculating in-operando core level and vibrational spectra from first principles,
focusing on interfaces and interphases in Li-based batteries and beyond. Objectives include combining direct calculations of spectra with advanced schemes based on local topologies and bond graphs and ML surrogate models based on density-related descriptors. The challenging inverse problem of generating structures from spectra will also be investigated. Outcomes include comprehensive atlases of spectroscopic fingerprints, advanced methods for spectral prediction and battery optimization.

[2] Design of materials with enhanced thermoelectric performance Thermoelectric materials play a crucial role in energy harvesting applications by converting waste heat into electricity and back. The device efficiency depends on intricate electron/phonon interactions: the evaluation of the thermoelectric figure-of-merit is challenging. We here aim to contribute to the advancement of atomistic simulations in this field, by implementating a greatly accelerated approach to evaluate anharmonic constants via ML interatomic potentials trained over short ab-initio MD trajectories. Final goal is the computational design of novel semiconductor quantum wires with superior thermoelectric performance.

Main collaboration:

Federico Grasselli (FIM) [1,2], Dr. Deborah Prezzi (CNR-NANO) [1], Francesco Rossella (FIM) [2], Dr. Pino D’Amico (CNR-NANO) [2] + several coworkers from national and international colleborations in the framework of funded projects

References

R Maji et al, “Insights into the stability and reactivity of lithiated Si-binder interfaces for next generation lithium-ion batteries”, Journal of Power Sources 610, 234705 (2024)

P D’Amico et al ,“Magnetic transparent conductors for spintronic applications”, Acta Materialia 289, 120850 (2025)

Spin-orbit coupling plays a crucial role in nanomaterials by enabling the control of electronic spin through structural design, thereby underpinning advanced applications in spintronics, topological quantum devices, and low-power information technologies. Often, multiscale modeling is essential, requiring the integration of diverse computational methods—from atomistic to continuum approaches— within collaborations. Several directions of research are envisaged in this doctoral activity:

1 – thermoelectricity in hetero-structured nanowires is a fascinating viable perspective for compact, scalable solution for heat-to-electricity conversion enabling self-powered devices and sensors. Our state-of-the-art continuum methods (AB) may combine with atomistic simulations (AR) and confront with experimental activity (FR) to identify materials and new material designs.

2 – Spin-charge interconversion in topological materials may enable efficient manipulation and detection of spin signals using electrical means, paving the way for faster, low-power spintronic devices (AB). 3

– Spin qubits in Si/Ge-based quantum dots involves a multi-scale approach with simulation of spin-orbit coupled dynamics of (possibly new) qubit encodings (FT), description of material-specific decoherence mechanism (FG), and collaboration with experimental partners.

In collaboration with / possible co-supervisor (AR) A Ruini, FIM-UNIMORE (FR) F Rossella, FIM-UNIMORE (AB) A Bertoni, CNR-NANO (FG) F Grasselli, FIM-UNIMORE (FT) F Troiani, CNR-NANO

References:

Band structure of – and -doped core-shell nanowires, A Vezzosi, A Bertoni, G Goldoni, Phys Rev B 105, 245303 (2022)

InP/GaSb core-shell nanowires: A novel hole-based platform with strong spin-orbit coupling for full-shell hybrid devices, A Vezzosi, C Payà, A Bertoni, G et al, SCIpost Physics 18, 69 (2025)

Quantum estimation and remote charge sensing with a hole-spin qubit in silicon, G. Forghieri, A. Secchi, A. Bertoni, P. Bordone, F. Troiani, Physical Review Research 5, 043159 (2023)

Spin-Resolved Magneto-Tunneling and Giant Anisotropic g-Factor in Broken Gap InAs-GaSb Core-Shell Nanowires, V Clerico, P Wojcik, A Vezzosi, A Bertoni, G Goldoni, G F Rossella, et al, NANO LETTERS 24, 790 (2024)

Interacting electrons and holes in two-dimensional materials can lead to equilibrium quantum phases with coherent macroscopic properties analogous to superconductivity. If this happens, new fundamental phenomena may emerge, that could also lead to disruptive ultrafast quantum devices. Our group has pioneered the theory of this field [1], in close collaboration with the Nanoscience Institute of Cnr (Cnr-Nano, also in Modena, same building), with a few seminal publications of great impact [2-4]. We are now ready to propose a few exciting thesis topics, based on approaches that can range from purely theoretical to squarely computational, and can include close interactions with experimental groups worldwide, and/or advanced method and code development [5,6], possibly including high-performance / high-throughput first-principles calculations of the electronic and excitonic phases. All are performed within a strong network of international collaborations and European projects. Examples of thesis themes, in collaboration with co-tutors from Cnr-Nano:

– Understanding novel exciton properties of layered systems with Many-Body Perturbation Theory and the Yambo code. Co-tutors: Claudia Cardoso, Daniele Varsano, Massimo Rontani

– Emerging electronic orders in mono- and bilayer semimetals: correlated (excitonic) insulators, electronic ferroelectrics, and unconventional superconductors. Co-tutors: Claudia Cardoso, Daniele Varsano, Massimo Rontani

– Exploiting frequency dependent potentials in materials design problems: Total energy and spectroscopies. Co-tutor: Andrea Ferretti

References:

[1] https://excitonic-insulator.nano.cnr.it/

[2] B. Sun et al, Evidence for equilibrium exciton condensation in monolayer WTe2, Nature Physics 18, 94 (2022).

[3] S. Ataei et al, Evidence of ideal excitonic insulator in bulk MoS2 under pressure, PNAS 118, e2010110118 (2021).

[4] D. Varsano et al, A monolayer transition-metal dichalcogenide as a topological excitonic insulator, Nature Nanotechnology 15, 367 (2020).

[5] D. Sangalli et al, Many-body perturbation theory calculations using the yambo code, J. Phys: Condensed matter 31, 325902 (2019); https://www.yambo-code.eu/, https://www.max-centre.eu/

[6] T. Chiarotti et al, Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals, Phys. Rev. Research 6, L032023 (2023).

These Ph.D. projects explore one of the most exciting frontiers in contemporary astrophysics: how massive black holes influence the life cycle of galaxies and clusters through their profound interaction with the surrounding cosmic medium. Far from being passive, black holes act as the beating hearts of galaxies—cosmic engines that regulate accretion and drive feedback, shaping the weather in the cosmic web.

In this Golden Age of black hole research, the following key areas will be investigated:

Gas Dynamics & Accretion: How hot halos cool and condense into multiphase gas and stars, and how this precipitation fuels black holes via chaotic accretion.

Feedback & Energy Injection: How black holes return energy via jets, winds, and radiation, transforming the thermodynamic state of galaxies and clusters.

Multiphysics Processes: The role of magnetic fields, conduction, and cosmic rays in mediating feeding and feedback, and shaping key observables.

Cosmic Evolution: How black-hole processes impact galaxy formation and the growth of large-scale structures over cosmological times.

Two complementary methodologies can be pursued:

Simulations: High-resolution magneto-hydrodynamical simulations using next-generation GPU codes (e.g., AthenaPK, GAMER) to model the turbulent, multiphase interplay of feeding and feedback.

Observations: Analysis of multiwavelength data from world-class facilities (Chandra, XMM, JWST, ALMA, MeerKAT), supported by synthetic observations to enable direct theory–data comparison.

Collaborations: Princeton U. (USA), MIT (USA), NASA Centers (USA), INAF Observatories (Italy), NTU (Taiwan), Harvard CfA (USA), UniBo (Italy), et al.

References: see Gaspari et al. 2020 (Nature Astronomy, for a review). For more information, contact massimo.gaspari@unimore.it

Heisenberg-Euler Lagrangians are effective theories, which encode Quantum Electro Dynamics (QED) non-linear effects, and are a helpful framework to describe various vacuum phenomena, i.e. light by light scattering, charge renormalization, vacuum decay effects (such as the Schwinger pair creation rate), just to name a few [1]. The computation of higher loop contributions, involving virtual photons, has been the subject of active research in the past few decades—see e.g. Ref. [2] and References therein. The present proposal aims to build on more recents work [3]—which found some two-loop (pure QED) contributions that had been previously overlooked—, in order to include contributions from other virtual particles, such scalars and/or gravitons, and eventually consider enhanced theories, constructed out of non-homogeneous electromagnetic backgrounds. The methodology used will involve both analytical methods and numerical techniques.

Collaborations:

Christian Schubert, Universidad Michoacana, Mexico

James P. Edwards, University of Plymouth, U.K.

Dr. Naser Ahmadiniaz, Helmholtz Center, Dresden, Germany

References

[1] G. Dunne, “Heisenberg-Euler effective Lagrangians: Basics and extensions,” doi:10.1142/9789812775344_0014 [arXiv:hep-th/0406216 [hep-th]].

[2] G. Dunne and C. Schubert, “Two loop Euler-Heisenberg QED pair production rate,” Nucl. Phys. B564 (2000), 591-604, doi:10.1016/S0550-3213(99)00641-0, [arXiv:hep-th/9907190 [hep-th]].

[3] H. Gies and F. Karbstein, “An Addendum to the Heisenberg-Euler effective action beyond one loop,” JHEP 03 (2017) 108, doi:10.1007/JHEP03(2017)108, [arXiv:1612.07251 [hep-th]].

Description

The interest in nanostructured films has grown in the last years because of their fascinating physical properties and their potentiality in various applications, like photocatalysis and plasmonics. One of our activities is devoted to the investigation of metal and core-shell nanoparticles physically synthesized with a gas aggregation source, able to produce and mass-select nanoclusters, and by reactive MBE. The

study will be focused on the properties of the individual particles and of the nanoparticle assembled films.

Of particular interest are the dynamics of photoexcitations in functional oxide-based materials, also in combination with plasmonic nanoparticles, as studied through ultrafast spectroscopies. The goal is to develop materials with enhanced visible-light harvesting efficiency and an optimized density of long-lived excited states, suitable for applications as efficient photocatalysts or sensors.

Another field of activity is the exploration of transparent conductive oxides (TCO) because of their plasmonic applications in areas like optoelectronics and gas sensing for greenhouse gasses, to substitute noble metals for integration in CMOS devices. TCOs combine a low resistivity and a high transparency with a plasmon resonance that can be tuned from the VIS to mid-IR range.

The systems will be analyzed by means of several state-of-the-art techniques (XPS, SEM, XRD, Hall, transport, AFM, optical spectrophotometry), present at the Physics Dept in collaboration with CNR-NANO, and with other Italian and international teams and at large scale facilities, in strong connection with theoretical collaborators.

References

[1] E. Spurio et al. “Injecting electrons into CeO2 via photoexcitation of embedded Au nanoparticles”, ACS Photonics, 10, 1566 (2023). doi: 10.1021/acsphotonics.3c00184

[2] R. M. Maffei et al. “Active optical modulation in hybrid transparent-conductive oxide/electro-optic multilayers”, J. Mat. Chem. C, 13, 6343 (2025). doi:10.1039/d4tc04748f

The charge transmission in chiral systems is spin selective: “chiral-induced spin selectivity” (CISS) effect, an area of growing interest in science. The implementation of the CISS effect in electrochemistry led to the development of the so-called spin-dependent electrochemistry (SDE)[1,2] SDE is an effective paradigm in addressing the influence of spin in the charge transmission mechanism at the electrode/solution interface. Within this field, my research activity focuses mainly on two main topics 1) role of the spin underlying the chiral-recognition/enantio-selectivity and chiral-induction processes (beyond the key & lock picture).[3–5] 2) spin-orbit coupling effects in Anaesthesia.

Collaborations:

Massimo Innocenti, Dept of Chemistry, UniFI.

Jana Kalbáčová Vejpravová, Dr. Vaibhav Varade, Dept of Condensed Matter Physics, Charles Univ., Prague, Czech Republic

Narcis Avarvari, Flavia Pop, Dept. of Chemistry, Angers, FR

References

[1] C. Fontanesi, Spin-dependent electrochemistry: A novel paradigm, Current Opinion in Electrochemistry 7 (2018) 3641.

https://doi.org/10.1016/j.coelec.2017.09.028.
[2] P.C. Mondal, C. Fontanesi, D.H. Waldeck, R. Naaman, Spin-Dependent Transport through Chiral Molecules Studied by Spin-Dependent Electrochemistry, Acc. Chem. Res. (2016). https://doi.org/10.1021/acs.accounts.6b00446.

[3] C. Ferrari, A. Bogdan, F. Pop, C. Curto, A. Carella, F. Rossella, N. Avarvari, C. Fontanesi, Enantio-Recognition and Charge Transfer Complex Formation Involving Tetrathiafulvalene-Appended Chiral 1,2-cyclohexane-diamide: an Integrated Experimental and Theoretical Study, Chirality under revision (2024).

[4] A. Stefani, T. Salzillo, P.R. Mussini, T. Benincori, M. Innocenti, L. Pasquali, A.C. Jones, S. Mishra, C. Fontanesi, Chiral Recognition: A Spin-Driven Process in Chiral Oligothiophene. A Chiral-Induced Spin Selectivity (CISS) Effect Manifestation, Advanced Functional Materials 34 (2024) 2308948. https://doi.org/10.1002/adfm.202308948.

[5] T.K. Das, N. Preeyanka, S. Mishra, Y. Sang, C. Fontanesi, Spin-Selective Anisotropic Magnetoresistance Driven by Chirality in DNA, Advanced Functional Materials n/a (n.d.) 2425377. https://doi.org/10.1002/adfm.202425377.

Understanding the complex tribological processes occurring at the interface of materials is central to pure and applied sciences, as well as to many technological problems, including friction, adhesion, lubrication, wear, contact formation. In particular, the comprehension of the different tribological processes observed moving from the nano- to the macro-scale represents an important challenge. All the processes that may arise from sliding surfaces are strongly dependent on the nature of the involved materials. The synergic effect of nano-objects (graphene, nanodiamonds) together with C-based bulk materials (DLC) shows excellent properties in terms of extremely low friction and wear, but the mechanism and the role of the boundary conditions are still to be understood [1,2]. The sliding between opportunely selected macro-materials can generate an electric current, leading to the development of new electric generators. However, the comprehension of the physico-chemical processes which are at the base of this phenomenon is still under debate, being dependent, among all, on the electrical characteristic of the pair. In this context, different tribo-pairs are going or be studied to give deeper insights [3,4].

Collaborations:

G. Paolicelli, CNR-Nano Modena

R. Guerra, Università di Milano Statale

A. Gerbi, R. Buzio, CNR SPIN Genova

A. Rosenkranz, Universidad de Chile

C. Gachot, TUW Austria

References:

[1] D. Berman et al “Macroscale superlubricity enabled by graphene nanoscroll formation”, Science 348 1118 (2015)

[2] Mescola et al “Synergistic effect of graphene and nanodiamonds to achieve ultra-low friction on rough DLC coatings”, Diamond Rel. Mater. 145 111149 (2024).

[3] Z. Zhang et al “Tribovoltaic Effect: Origin, Interface, Characteristic, Mechanism & Application”, Advanced Sci. 11 (15) 2305460 (2024).

[4] M. Zheng et al “Photovoltaic effect and tribovoltaic effect at liquid-semiconductor interface”, Nano Energy 83 105810 (2021).

Innovative nanowire-based prototypical device architectures with potential applications encompassing quantum technologies [1], nanoelectronics [2,3] and sustainable energy conversion [4,5] and have been recently enabled by iontronics, combining semiconductor nanowires with (poly)electrolytes where ions are free to move upon electrical or thermal biases. These devices are multi-gate nanotransistors which exploit electrolytes as dielectrics to build up electric double layers at the nanowire-electrolyte interface, providing ultra-intense local electric fields that can be tailored to control the transport properties in the nanowire. Implementing this paradigm, ion-gated and ion-sensitive nanowire transistors will be developed to enable alternative measures of electrical parameters and novel architectures for thermoelectrics, as well as to engineer low-dimensional density of states in quantum semiconductor nanomaterials. The project will be developed at the Nanodevice Fabrication and Transport Laboratory, https://www.nanofab.unimore.it/

Collaborations:

Nanotechnology Group, University of Salamanca, Enrique Diez

Nanoscience Institute, National Research Council, Lucia Sorba

References and links:

[1] D. Prete, V. Demontis, V. Zannier, L. Sorba, F. Beltram, F. Rossella, https://arxiv.org/abs/2406.16363

[2] V. Demontis, D. Prete, E. Faella, F. Giubileo, V. Zannier, O. Durante, L. Sorba, A. Di Bartolomeo and F. Rossella, 2024 Nano Express, 5 035007,

[3] Liaquat, A., Carella, A., Prete, D., … Menozzi, C., Rossella, F., 2023 IEEE Nanotechnology Materials and Devices Conference, NMDC 2023, 2023, 785–786

[4] C Artini, E Isotta, V Demontis, G Pennelli, A Castellero, A Ferrario and F Rossella, 2024 Nanotechnology 35 100201, DOI 10.1088/1361-6528/ad1439

[5] Prete, D., Colosimo, A., Demontis, V., Medda, L., Zannier, V., Bellucci, L., Tozzini, V., Sorba, L., Beltram, F., Pisignano, D., Rossella, F., (2023) Advanced Science, 10, 2204120

Modern Transmission Electron Microscopes (TEMs), such as the SPEQTEM

recently installed at UNIMORE, provide us with the opportunity to visualize in real-time

nanoscale processes. Those include the electric and magnetic fields generated by nanoscale charge/spin distributions, that are underpinning the functionality and performance of technological devices. Quantum Materials are the new frontier of science and technology. Coherent Electron Imaging is the key to visualize and understand this vastly unexplored territory, which is crucial to make progress towards a large scale implementation of Quantum technologies.

There are several opportunities for a PhD in this exciting field of science, which sits at the boundary between disciplines such as biology, chemistry, geology, material sciences and condensed matter physics:

1) Electron phase plates for beam shaping To improve the performance of Coherent Electron Imaging, the manipulation of the electron phase is essential. This is achieved by electron-optical devices called “phase plates”, that, once properly designed and fabricated, allow almost-arbitrary operations on the electron wave function [1].

2) Electron-photon entanglement Entanglement is perhaps the quintessential quantum phenomenon. We want to realize and use an electron-photon entangler for the TEM, which may soon lead to a hybrid electron-photon microscope that combines the unique powers of the two quantum probes [2].

3) Electron beam chemistry Electron irradiation, often seen as a source of damage in microscopy, can also be exploited beneficially, within the concept of “functional electron beams”, where the beam is turned into a fine scalpel that drives nanoscale physical-chemical reactions and produces patterns with a desired functionality [3].

UNIMORE is at the forefront of these fields, and PhD candidates with interest in exploring the Quantum World with electrons are most welcome to apply with us.

References

[1] “Generation of electron vortex beams with over 1000 orbital angular momentum quanta using a tunable electrostatic spiral phase plate”. A.H. Tavabi, P. Rosi, A. Roncaglia, E. Rotunno, M. Beleggia, P.-H. Lu, L. Belsito, G. Pozzi, S. Frabboni, P. Tiemeijer, R.E. Dunin Borlowski, V. Grillo. Appl. Phys. Lett. 121, 073506 (2022).

[2] Project ENTANGO, EIC-Pathfinder 2025, under review

[3] “Effect of molecular weight on the feature size in organic ice resists”. A. Elsukova, D.

Zhao, A. Han, M. Beleggia. Nanoletters 18, 7576-7582 (2018).

Electron spectroscopies, as in particular Photoemission (XPS and UPS) and high-resolution electron energy loss (HREELS) spectroscopies are powerful tools to investigate the chemical, electronic and vibrational properties of surfaces and low-dimensional materials. In particular HREELS probes the system collective excitations, i.e. both plasmons and phonons, providing detailed information on their energy dispersion relation. The on campus activity will be complemented by advanced synchrotron radiation experiments. Specific research topics regards:

2D materials such as graphene and transition metal dichalcogenides.

The latter in particular represents a rich playground to investigate the onset of correlated electronic phases, as for instance the charge density waves and excitonic insulator (EI) phases. HREELS is particularly well-suited to explore the correlation between electronic and vibrational excitations.

Nanographenes grown by on surface synthesis on metal surfaces. Nanographenes are finite-sized graphene portions that can exhibit unique electronic, magnetic, and optical properties depending on their size, shape, and edge configuration. Combining XPS, UPS and HREELS allows both to investigate the on-surface synthetic process, and to characterize their electronic and vibrational properties.

Collaborations

Theoretical groups:

M. Rontani, D. Prezzi, A. Ruini, E. Molinari CNR-NANO, Unimore, Modena

Experimental groups:

M.G. Betti, C. Mariani, La Sapienza, Roma;

E. Da Como University of Bath, UK

A. Narita, Okinawa (OIST) University, JAP

L. Persichetti, Tor Vergata, Roma

References:

[1] M.G. Betti et al “Dielectric response and excitations of hydrogenated free-standing graphene”Carbon Trends,2023,12, 100, 274

[2] D. Marchiano et al “Tuning the electronic response of metallic graphene by potassium doping” Nano Lett. 2023, 23, 1, 170–176

[3] Kogar et al., Signatures of exciton condensation in a transition metal dichalcogenide. Science 358, 1314-1317 (2017)

[4] MD. Watson et al “Folded pseudochiral Fermi surface in 4Hb-TaSe2 from band hybridization with a charge density wave” Communications Materials 6 (1), 24

[5] N. Cavani et al “Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy” Nanoscale 2020, 12 , 19681

We develop and use first-principles techniques to simulate matter for energy sustainability and quantum technologies. We model light-activated processes in materials and molecules to describe how electromagnetic perturbations drive excitations of electrons and nuclei. Simulations are carried out using density functional theory (DFT), Green’s function-based many-body approaches (GW, BSE, quantum embedding), molecular dynamics, and time-dependent functional theory. The group has on-premise access to CPU and GPU nodes, and remote access to HPC and quantum computing facilities. Several PhD theses are available, ranging from theory or algorithmic development and code development, to applications of the developed methods to systems of interest for quantum technologies. The student will interact with other group members (postdocs, PhD and master’s students), as well as with theory and experimental collaborators, and HPC experts.

Subtopic A. Simulation of spin defects in silicon-based nanostructures, silicon carbide, or nitride materials. Driving questions: “Can we use silicon not just for classical computing but also for quantum computing, driving the transition of the semiconductor industry towards quantum technologies? Can we determine the microscopic origin of photoluminescence signals in SiC to develop room temperature quantum technologies? Can we reconcile photoluminescence and X-ray/electron energy loss experiments of defects in nitride materials to potentially use nitride materials as single-photon emitters with robust control protocols?”. Collaboration with UTorino, FBK, CNR-Nano, ANL/BNL/CUNY (USA).

Subtopic B. Development of theory and methods to simulate photoluminescence at finite temperature and optical control of spin polarization of defects in materials and of spins centers in molecules. Driving questions: “What is the best strategy to accurately access forces for systems driven to out-of-equilibrium by light? Can we embed accurate quantum chemistry methods in DFT to bridge length scales? Can we use machine learning protocols to speed up the time evolution of such system so as to describe electron and nuclear correlations in out-of-equilibrium conditions?”. Collaborations with UChicago (USA), CNR-Nano (Italy).

Subtopic C. Development of algorithms for large scale electronic structure calculations on exascale or quantum computers. Driving questions: “Can we extend the scope of simulation techniques using exascale or quantum computers, e.g., for reaching unprecedented scales and accuracy?”. Collaborations with UChicago (USA), CNR-Nano (Italy).

References:

To show interest in any of these topics or to find connections between them, please reach out to Marco Govoni by email.

Hybrid spin-superconducting systems constitute an ideal playground for exploring quantum effects. This experimental thesis project deals with the development and the implementation of advanced protocols (i.e. microwave and/or radiofrequency pulses sequences) for initializing, manipulating and reading out molecular spin qubits at ultra low temperature (down to mK) also in combination with machine learning methods. Spectral control of spin excitations in ferromagnets and the manipulation of colour defects in diamonds are also explored in our laboratory through the development of solid state devices and advanced experiments.

Collaborations: Karlsruhe Institute of Technology (D).

References & links:

[1] Adv. Phys. X 3,1435305 (2018)

[2] npj Quantum Inf. 6,68 (2020)

[3] Phys. Rev. Appl. 18, 064074 (2022)

[4] npj Quantum Inf. 10, 41 (2024)

[5] Preprint on Arxiv:2505.05966

[6] Frisk Kokcum et al., Nat. Rev. Phys. 1, 19 (2019)

[7] Ghirri et al., Phys. Rev. Appl. 20, 024039 (2023)

[8] Ghirri et al., Phys. Rev. Appl. 22, 034004 (2024)

This PhD project aims to advance the nanoscale characterization of materials for energy

applications—including nanostructured semiconductors, oxides, and Li-based storage

materials—through an integrated approach combining high-resolution transmission

electron microscopy (TEM) and artificial intelligence (AI). The project will leverage

cutting-edge instrumentation (SPEQTEM, a high-energy resolution monochromated

TEM) and machine learning to automate and enhance both data acquisition and analysis workflows enabling quantitative and correlative analysis of complex functional materials at the atomic scale.

Main Research Activities:

AI-Assisted Multislice Simulations:

Development of an on-the-fly, AI-enhanced Multislice simulation framework for predicting TEM images with quantitative structural and chemical contrast, incorporating inelastic scattering contributions. These simulations will guide experimental interpretation and support model validation.

ML-Driven STEM-EELS Analysis:

Implementation of machine learning algorithms for the automated analysis of STEM-

EELS hyperspectral datasets. Goals include simultaneous optical and chemical

mapping, phase recognition, and pixel-wise segmentation to extract relevant information on local material properties.

Automation of Operando TEM Workflows:

Design and deployment of automated acquisition protocols for ex situ and in

situ/operando TEM experiments. This includes reducing beam damage and enhancing

throughput in dynamic experiments on energy materials (e.g., Li/Na batteries,

nanocatalysts, nanoplasmonics).

Key References:

SPEQTEM and AI resources from the iENTRANCE@ENLinfrastructure: https://tem-

s3.nano.cnr.it/

Ultramicroscopy 245, 113663 (2023)

JACS 144 (8), 3442–3448 (2022)

ACS Materials Lett. 1 (6), 665–670 (2020)

Description

Quantum technologies are a rapidly evolving field which promises to bring transformative advances to science, industry and society by introducing disruptive innovations in computation methods, materials/drug design, communication, and sensing. The core components of quantum technologies are quantum bits (qubits), most of which have been created by top-down approaches, e.g. adding a vacancy or an electron to a solid material. However, certain paramagnetic metal-organic complexes can also act as electronic spin qubits [1-4]. It means that their electronic spin displays a highly coherent dynamics and can be probed and controlled by magnetic resonance techniques, in much the same way as NMR detects and manipulates the nuclear spins, but on a much faster timescale. This molecular approach may bring strong benefits, such as atomically precise design of the qubits by molecular chemistry, control over qubit-qubit interactions, and scalability. The activity, carried out at the Dept. of Chemical and Geological Sciences, targets the design and synthesis of performant metal-organic molecular qubits, as well as their basic chemical and structural characterization. Qubit functionality and applications are studied in collaboration with other national and international laboratories (EPR spectroscopy: M. Chiesa, Dept. of Chemistry & NIS Centre, University of Turin; quantum sensing applications: M. Affronte, Dept. of Physics, Informatics and Mathematics, UniMoRe; magnetic measurements: R. Clérac, Centre de Recherche Paul Pascal, CNRS UPR 8641, Pessac, France).

References:

[1] E. Coronado, “Molecular magnetism: from chemical design to spin control in molecules, materials and devices”, Nat. Rev. Mater. 5, 87 (2020)

[2] M. R. Wasielewski et al., “Exploiting chemistry and molecular systems for quantumn information science”, Nat. Rev. Chem. 4, 490 (2020)

[3] M. Imperato et al., “Quantum spin coherence and electron spin distribution channels in vanadyl-containing lantern complexes”, Inorg. Chem. Front. 11, 186 (2024)

[4] M. Imperato et al., “Dual structure of a vanadyl-based molecular qubit containing a bis(β-diketonato) ligand”, Inorg. Chem. 63, 7912 (2024)