PhD Position available at CNR (Italy) in “Design of Novel Multifunctional Materials: Ab-initio Simulations, High-throughput and Machine Learning Approaches for Bulk and Nanoscale Materials”

A PhD position is available under the supervision of Dr. Silvia Picozzi, Consiglio Nazionale delle Ricerche CNR-SPIN in Chieti (Italy),

with formal enrollment at Politecnico di Milano (Italy).


Materials design is currently undergoing a revolution, driven by the increasing importance of machine learning (ML) as a boost for materials discovery, with all materials’ classes (including functional compounds, such as ferroics) expected to benefit from artificial intelligence. Ferroic materials (magnets, ferroelectrics, etc) are difficult to model on the basis of “intuition” or simple “rules of thumbs”, due to their inherent complexity. Furthermore, they often present cross-coupling phenomena (piezoelectricity, magnetoelectricity,..), which makes them useful for applications, but at the same time hard to predict and optimize without an appropriate theoretical machinery. The powerful methodological tool used in the thesis will be a combination of ab-initio simulations based on density functional theory (DFT) and of ML. In closer detail, the theoretical activity will involve 1) performing high-throughput DFT calculations for multifunctional quantum materials; 2) developing and/or applying ML tools for the analysis of the results. The thesis will aim at the detailed understanding of microscopic mechanisms underlying materials’ functionalities and at the design of functional compounds with optimized properties of technological relevance for advanced nanoelectronics.


1) Excellent knowledge of Solid State Physics

2) Keen interest in Computer simulations and quantum materials modelling (coding expertise is a plus)


Master degree in Physics or related disciplines with threshold on minimum score. Certified knowledge of English. Info on Master score’s thresholds and accepted English certificates available from silvia.picozzi at (E-mail subject: CNR-PoliMi Joint PhD Fellowship).


A Curriculum Vitae (including Master degree, related list of marks of all exams and average score - CGPA) should be sent to silvia.picozzi at (E-mail subject: CNR-PoliMi Joint PhD Fellowship). A brief motivation letter for admission to this specific PhD program is welcome.


The PhD fellowship is available within the XXXVIII PhD cycle for the Academic Year 2022/2023 at Politecnico di Milano (IT) and it is sponsored within the Agreement between the Italian National Research Council (CNR), Confindustria and Universities. Close collaborations with experimental groups at Politecnico di Milano (Prof. R. Bertacco) and STMicroelectronics in Agrate, Milan, are envisaged.


November 1st, 2022 (the review of applications will start immediately)


Picozzi group: The group is mainly devoted to the modeling of novel and advanced materials with appealing functionalities suitable for electronic/spintronic devices. We use mainly first-principles calculations based on density functional theory in order to simulate the structural, electronic and magnetic properties of materials. Moreover, we often use model Hamiltonian approaches, symmetry analysis and Machine Learning tools to complement our ab-initio studies. More info at

CNR: The National Research Council (Cnr) is the largest public research institution in Italy, the only one under the Research Ministry performing multidisciplinary activities. Founded as legal person on 18 November 1923, Cnr’s mission is to perform research in its own Institutes, to promote innovation and competitiveness of the national industrial system, to promote the internationalization of the national research system, to provide technologies and solutions to emerging public and private needs, to advice Government and other public bodies, and to contribute to the qualification of human resources. In the Cnr's research world, the main resource is the available knowledge which means people, with their skills, commitment and ideas. This capital comprises more than 8.000 employees, of whom more than half are researchers and technologists. Some 4.000 young researchers are engaged in postgraduate studies and research training at Cnr within the organization’s top-priority areas of interest. More info at

CNR-SPIN Institute: SPIN is an acronym for SuPerconductors and INnovative materials and devices; as such, the mission of SPIN is to bring together most of the Italian research groups active in cooperative phenomena, ranging from superconductivity to magnetism, from ferroelectricity to charge/orbital ordering. Materials of interest for SPIN range from oxides to pnictides, from chalcogenides to halides, from organic crystals to organic-inorganic hybrids, from the bulk to the 2D form, from surfaces to interfaces or nanostructures. More info at