Sergey Simak

Professor, Head of Unit

Professor

Publications

2026

Johan Klarbring, Stanislav Filippov, Ulrich Haussermann, Sergey Simak (2026)

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li2C2 Scientific Reports, Vol. 16, Article 8965 (Article in journal)

https://dx.doi.org/10.1038/s41598-026-43795-z

Sergey Simak, Yu. Kh. Vekilov, A. B. Belonoshko, O. Yu. Vekilova (2026)

Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys COMPUTATIONAL CONDENSED MATTER, Vol. 46, Article e01254 (Article in journal)

https://dx.doi.org/10.1016/j.cocom.2026.e01254

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, Vol. 37, p. 6974-6982 (Article in journal)

https://dx.doi.org/10.1021/acs.chemmater.5c00610

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)

https://dx.doi.org/10.1103/PhysRevMaterials.9.043604

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)

https://dx.doi.org/10.1103/PhysRevMaterials.9.L040601

Research

Ab initio methods and energy materials

News

A drop is about to be dripped on to a small glass plate

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.

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.

Person with transmission electron microscope.

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.