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Sergey Simak

Professor, Head of Unit

Professor

Publications

2025

Kunpot Mopoung, Quanzheng Tao, Fabio Orlandi, Kingshuk Mukhuti, Kilian S. Ramsamoedj, Utkarsh Singh, Sakarn Khamkaeo, Muyi Zhang, Maarten W. de Dreu, Elvina Dilmieva, Emily L. Q. N. Ammerlaan, Thom Ottenbros, Steffen Wiedmann, Andrew T. Boothroyd, Peter C. M. Christianen, Sergey Simak, Johanna Rosén, Feng Gao, Irina Buyanova, Weimin Chen, Yuttapoom Puttisong (2025) Magnetostructural Transition in Spin Frustrated Halide Double Perovskites Chemistry of Materials (Article in journal) Continue to DOI
M. P. Belov, O. Yu. Vekilova, A. V. Lugovskoy, O. M. Krasilnikov, Yu. Kh. Vekilov, A. B. Belonoshko, Sergey Simak (2025) Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu Physical Review Materials, Vol. 9, Article 043604 (Article in journal) Continue to DOI
Grigory S. Smirnov, Oleg E. Peil, Andrei V. Ruban, Sergey Simak, Anatoly B. Belonoshko (2025) Impact of magnetism on Fe phase diagram under extreme conditions Physical Review Materials, Vol. 9, Article L040601 (Article in journal) Continue to DOI
Sergey Simak, Erna K. Delczeg-Czirjak, Olle Eriksson (2025) Machine learning for improved density functional theory thermodynamics Scientific Reports, Vol. 15, Article 17212 (Article in journal) Continue to DOI
Doreen C. Beyer, Kristina Spektor, Olga Yu Vekilova, Jekabs Grins, Paulo H. Barros Brant Carvalho, Logan J. Leinbach, Michael Sannemo-Targama, Shrikant Bhat, Volodymyr Baran, Martin Etter, Asami Sano-Furukawa, Takanori Hattori, Holger Kohlmann, Sergey Simak, Ulrich Ha''ussermann (2025) Synthesis of BaSiH6 Hydridosilicate at High Pressures-A Bridge to BaSiH8 Polyhydride ACS Omega, Vol. 10, p. 15029-15035 (Article in journal) Continue to DOI

Research

Ab initio methods and energy materials

News

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LiU researchers receive SEK 97 million from Swedish Research Council

27 researchers in natural and engineering sciences at LiU have been awarded nearly SEK 97 million for the coming four years from the Swedish Research Council. Five young researchers have received grants to build up their own research group.

Theories describe dynamically disordered solid materials

Theoretical physicists at LiU have developed a computational method to calculate the transition from one phase to another in dynamically disordered solid materials. This is a class of materials that can be used in many eco-friendly applications.

Organisation

Theory and Modelling

Pushing science forward through mathematical modelling and computer simulations.
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Theoretical Physics

Theoretical physics deals with understanding of nature. In our research we use fundamental principles and basic concepts to develop mathematical models that are then studied by means of analytical and numerical methods.
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Department of Physics, Chemistry and Biology (IFM)

Excellent undergraduate teaching and research in the areas of biology, chemistry, materials and applied physics and theory and modelling are conducted at this department.

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