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Ab initio methods and energy materials

Publications

2026

Shuyao Lin, Thomas Rocke, David Holec, Lars Hultman, Paul H. Mayrhofer, Davide Sangiovanni, James R. Kermode, Nikola Koutna (2026) Vacancy diffusion in transition metal diborides using diverse machine-learning potentials Applied Physics Letters, Vol. 129, Article 111903 (Article in journal) https://dx.doi.org/10.1063/5.0329286
Abhijith S Parackal, Rickard Armiento, Florian Trybel (2026) Symmetry-Restricted Energy Landscapes as a Benchmark for Machine Learned Interatomic Potentials Advanced Theory and Simulations, Vol. 9, Article e70506 (Article in journal) https://dx.doi.org/10.1002/adts.70506
Xia Liang, Milos Dubajic, Zezhu Zeng, Yang Lu, Johan Klarbring, Samuel D. Stranks, Aron Walsh (2026) Kinetically ArrestedTwin-Domain State in FormamidiniumLead Iodide Journal of the American Chemical Society, Vol. 148, p. 35995-36005 (Article in journal) https://dx.doi.org/10.1021/jacs.6c09938
Muyi Zhang, Sakarn Khamkaeo, Xinyi Cai, Utkarsh Singh, Pedram Pakmehr, Kunpot Mopoung, Yuxuan Li, Julia Morat, Kirill Chernenko, Antti Kivimäki, Wei-Xin Ni, Maths Karlsson, Irina A Buyanova, Weimin Chen, Sergey Simak, Igor A. Abrikosov, Yuttapoom Puttisong, Feng Gao (2026) Phonon-induced hypersensitive transitions in lanthanide double perovskites Physical Review B, Vol. 114, Article 084308 (Article in journal) https://dx.doi.org/10.1103/ss4k-zyd6
James Spender, Linda Reitz, Umbertoluca Ranieri, Akun Liang, Sarah Bolton, Qian Zhang, Ryan Stewart McWilliams, Bernhard Massani, Stella Chariton, Vitali Prakapenka, Eleanor Lawrence Bright, Nico Giordano, Richard Dronskowski, Florian Trybel, Dominique Laniel (2026) High-Pressure Investigationof the I-N System:Discovery of the Nitric Ozonide [N3]3- ("Ozonitride") Species and Multicenter Bonding inIodine Frameworks Journal of the American Chemical Society, Vol. 148, p. 31209-31217 (Article in journal) https://dx.doi.org/10.1021/jacs.6c07507
Davide Gambino, Niccolo Di Eugenio, Jesper Byggmastar, Johan Klarbring, Daniele Torsello, Flyura Djurabekova, Francesco Laviano (2026) The diffusion-driven orthorhombic to tetragonal transition in YBa2Cu3O7 derived with a machine learning interatomic potential npj Quantum Materials, Vol. 11, Article 41 (Article in journal) https://dx.doi.org/10.1038/s41535-026-00891-7
Akun Liang, Umbertoluca Ranieri, James Spender, Charles Lamb, Sarah Bolton, Bernhard Massani, Ryan Stewart McWilliams, Timofey Fedotenko, Konstantin Glazyrin, Nico Giordano, Jonathan Wright, Florian Trybel, Dominique Laniel (2026) High-pressure formation and characterization of a boron carbide polymorph featuring bent C-B-C chains Physical Review B, Vol. 113, Article 104108 (Article in journal) https://dx.doi.org/10.1103/v5kf-svcz
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
Anil Kumar, Vikrant Chaudhary, Utkarsh Singh, Tashi Nautiyal, Sujan Sen (2026) Revealing the Catalytic Heart of Brownmillerites for the Oxygen Evolution Reaction The Journal of Physical Chemistry Letters, Vol. 17, p. 1454-1459 (Article in journal) https://dx.doi.org/10.1021/acs.jpclett.5c03520

Contact

Principal Investigator

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Sergey Simak

Professor, Head of Unit

Coworkers

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Ludwig Hedin
PhD student
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Olle Hellman
Photo of Johan Klarbring
Johan Klarbring
Assistant Professor
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Florian Knoop
Photo of Carlos Rafael Salazar Letona
Carlos Rafael Salazar Letona
PhD student
Photo of Davide Sangiovanni
Davide Sangiovanni
Associate Professor, Docent
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Sergey Simak
Professor, Head of Unit
Photo of Utkarsh Singh
Utkarsh Singh
Postdoc
Photo of Nils-Ruben Skogemyr
Nils-Ruben Skogemyr
PhD student
Photo of Yuqing Yin
Yuqing Yin

Organisation

teaserbild teoretisk fysik

Theoretical Physics (TEOFY)

The research in the division of Theoretical Physics is focused on analyzing and explaining existing experimental observations, makeing a systematics of the generated knowledge, and using the knowledge for novel discoveries.
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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.