The team is led by Dr. Oleksandr Malyi (an expert in the electronic structure theory of real materials) and Dr. Mathias Boström (an expert in the Casimir theory, currently at Ensemble3). They have a well-established collaboration for over ten years.
Dr. Oleksandr Malyi received his Ph.D. from Nanyang Technological University (2013) under the supervision of Prof. Zhong Chen. Following his Ph.D., he was a postdoc/researcher/research associate in Singapore (Prof. Xiaodong Chen’s group and Prof. Sergei Manzhos’s group), Norway (Prof. Clas Persson’s group), and USA (Prof. Alex Zunger’s group). He established the Inverse Materials Design group in 2022 at Ensemble3 Center of Excellence, Poland. Since then, the group extended beyond Poland. In the year 2024, he is expected to establish a part of the research group in China at Qingyuan Innovation Laboratory and Fuzhou University.
Over the years, Dr. Malyi has worked with inverse design to identify the most prospective materials and their performance for energy storage and conversion devices. Such inverse design included a multistep approach. Within each of these steps, Dr. Malyi has specific contributions:
(i) Prediction of the real crystal structures of compounds: In collaboration with leading researchers around the globe, he developed the mean-filed theory of polymorphous compounds – materials which, by standard X-ray diffraction measurements, are predicted to have high-symmetry structures but indeed tend to form symmetry-broken internal structures which can be seen experimentally only by techniques that able to distinguish local symmetry breaking. Refer to Appl. Phys. Rev. 7, 041310 (2020), Materials Today 49, 107 (2021), Phys. Rev. B 103, 165110 (2021).
(ii) Verification/theoretical guidance of experimental realization of real materials: Dr. Malyi, knowing the real crystal structure from (i), developed a fundamental understanding and computational libraries to predict experimental conditions (e.g., precursors, pressure, and temperature) for materials synthesis. This guidance aims to assist the experimental realization of theoretical predictions and to exclude unrealizable fantasy materials. Such explorations, for instance, include using a machine learning model to describe the energy convex hull in the Bi-O system. Refer to Materials Today 32, 35 (2020).
(iii) Describing the effect of intrinsic defects and doping on materials properties: With the information from steps i-ii, Dr. Malyi demonstrated how intrinsic defects (or doping) existing in compounds can affect their properties and discovered the antidoping in oxides. For further details, see Phy. Rev. B, 101, 235202 (2020), Matter 1, 280 (2019), Chem. Rev. 121, 3031 (2021), npj Comput. Mater. 5, 38 (2019).
(iv) Rational design of novel materials for energy storage and conversion devices: By leveraging the insights from steps i-iii, Dr. Malyi showcased what the true target properties of materials are and how they can be tailored for specific applications in the energy storage and conversion field (e.g., doping, deformation, nano scaling). Notable references include Matter 1, 280 (2019), Nano Energy 2, 1149 (2013), and theory parts in Angew. Chem. 56, 14847 (2017) and ACS Materials Lett. 1, 519 (2019).
Dr. Malyi's research results have been published in over 90 papers in leading international journals, including Chemical Reviews, Advanced Materials, Materials Today, Matter, Science Advances, Small, and Physical Review Letters. His work has been cited over 3,500 times, leading to an h-index of 34. Several of his papers have been highlighted by editors and communities. Over his career, Dr. Malyi has received various awards and grants, including a prestigious SINGA scholarship for Ph.D. education at Nanyang Technological University, Singapore (he successfully completed his Ph.D. at the age of 25). He also managed two European supercomputer grants and was a Management Committee Substitute for Norway in the European COST action MP1406. Dr. Malyi was applicant/co-applicant/mentor/team member on several research grants funded by the Research Council of Norway and the National Science Center of Poland that received about 4.5 million Euros (according to 2023 exchange rates).
Dr. Malyi is a referee for a range of international journals, including (but not limited): Energy & Environmental Science, Advanced Materials, Advanced Science, Advanced Optical Materials, Materials Today Energy, Physical Review Letters, Science China Materials, 2D Materials, Journal of Physical Chemistry Letters, Journal of Materials Chemistry C, Journal of Physical Chemistry C, Materials and Design, Physical Review B, ACS Applied Nano Materials, Physical Chemistry Chemical Physics, RSC Advances, Sensors, New Journal of Chemistry, Journal of Alloys and Compounds, Nanomaterials, Journal of Physics D: Applied Physics, Journal of Applied Physics, Journal of Physics of Condensed Matter, Computational Materials Science, ACS Omega, Materials Chemistry and Physics, Superlattices and Microstructures, Physica E: Low-dimensional Systems and Nanostructures, Surface Science, Physics Letters A, Thin Solid Films, Physica Status Solidi B: Basic Solid State Physics, Chemical Physics, Nanoscience and Nanotechnology Letters, Materials Research Express, Molecules, Condensed Matter, Modern Physics Letters B, Materials Research Innovations.
Principal Investigator: Dr. Mathias Boström
Ensemble3 Center of Excellence, Poland
Email: mathias.bostrom@ensemble3.eu
Dr. Mathias Boström obtained his PhD degree in Casimir and Casimir-Polder interactions from Linköpings Universitet (October 1996 to June 6, 2000). His significant findings revealed that previous calculations inaccurately accounted for dissipation and thermal effects in the Casimir interaction between real metal surfaces, leading to incorrect results. Following this, he was employed as a postdoctoral researcher at Australian National University, partially funded by a prestigious Swedish STINT stipend, and then worked at the University of Regensburg, Federal University of Rio de Janeiro, Royal Institute of Technology in Stockholm, and as a visiting Professor at the University of Cagliari.
Dr. Boström collaborated with researchers from various countries and fields, including Sweden, Norway, Australia, China, India, Italy, Germany, France, the USA, and Brazil. In 2002, while at the Australian National University, he successfully obtained funding for two distinct projects from research agencies in Sweden and Australia but ultimately chose to pursue the Swedish project. Dr. Boström has published 123 scientific papers and authored numerous research applications. He notably initiated and drafted a research application that funded several researcher positions in Oslo and Trondheim, along with workshops and summer schools in Trondheim in 2017 and 2018. His international collaborations, especially with Prof. Iver Brevik, were instrumental in forming a strong team that secured funding on their first attempt for a Norwegian FRINATEK project, a feat given the low success rate compared to European Research Council fellowships. During this time, he worked extensively as a senior researcher at the University of Oslo and NTNU in Trondheim, Norway. On a personal level, Dr. Boström has developed close friendships with researchers globally, collaborating with peers from countries like Sweden, Norway, India, Germany, the USA, Australia, China, Ukraine, Spain, and Italy. He made nine separate research visits, each lasting from three weeks to three months, to Prof. Frederico Wanderley Tavares' group at the Federal University of Rio de Janeiro, establishing strong collaborations and friendships with Brazilian researchers. Additionally, he collaborates closely with Assoc. Prof. Fernando Luis Barroso da Silva from the University of Sao Paulo, Ribeiro Preto, Brazil. Dr. Boström's collaboration with Prof. Barry W. Ninham dates back to his postdoc days at the Australian National University, Canberra, ACT, Australia. He remains in touch with Ninham, having visited him several times post-Australia and during Ninham's tenure as a guest professor in Florence, Italy. In 2018, Boström visited Dr. Drew Parsons at Murdoch University, near Perth, Western Australia, as part of a decade-long collaboration that began with their first joint publication in 2009. Parsons has also visited Boström's countryside home near Norrköping twice, where they both experienced the Swedish dish "surströmming". Boström, an avid hiker and reader, enjoys outdoor activities with his dog, a Swedish breed called Västgötaspets, and reading both scientific literature and novels, including works by J.R.R. Tolkien, J.K. Rowling, C.S. Lewis, and Jane Austen. He is a seasoned traveler with fond memories of Rio de Janeiro, Canberra, and Florence.
Dr. Boström has co-advised three PhD students, including Dr. Priyadarshini Thiyam, who published a manuscript in Physical Review Letters during her PhD. In 2023, he joined Ensemble3 in Warsaw, Poland, as a senior researcher. Later, in 2023, he obtained the prestigious Polonez Bis grant (co-funded by the European Commission and the Polish National Science Centre under the Marie Skłodowska-Curie COFUND grant) from the National Science Centre to develop his field in Poland. The project officially started on January 1, 2024.