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. He is currently a part-time senior researcher at Ensemble3 as a mentor for Polonez Bis III project.
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-field 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 99 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 4,000 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. He is a committee member for the 3rd edition of the International Conference on Materials Science, Engineering, and Technology and the 2nd edition of the International Conference on Materials Science, Engineering, and Technology. Dr. Malyi was an 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 million Euros (according to 2024 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.