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Ab initio methods and energy materials

Publications

2025

Shuyao Lin, Zhuo Chen, Rebecca Janknecht, Zaoli Zhang, Lars Hultman, Paul H. Mayrhofer, Nikola Koutna, Davide Sangiovanni (2025) Machine-learning potentials predict orientation-and mode-dependent fracture in refractory diborides Acta Materialia, Vol. 301, Article 121568 (Article in journal) Continue to DOI
Shuyao Lin, David Holec, Davide Sangiovanni, Thomas Leiner, Lars Hultman, Paul H. Mayrhofer, Nikola Koutna (2025) Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics Acta Materialia, Vol. 301, Article 121606 (Article in journal) Continue to DOI
Xia Liang, Johan Klarbring, Aron Walsh (2025) Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields Chemistry of Materials (Article in journal) Continue to DOI
Utkarsh Singh (2025) First-Principles Theory of Halide Perovskites - Electronic Structure, Magnetism, and Optical Properties
Umbertoluca Ranieri, Akun Liang, Charles Lamb, James Spender, Sarah Bolton, Andrey Aslandukov, Bernhard Massani, Ferenc Tasnadi, Pierre-Olivier Autran, James A. D. Ball, Angelika D. Rosa, Bihan Wang, Florian Trybel, Dominique Laniel (2025) High-Pressure Synthesis of Two Pb3(C3N6) Polymorphs Featuring Fully Deprotonated [C3N6]6- Melaminate Anions Journal of the American Chemical Society (Article in journal) Continue to DOI
Yuqing Yin, Leonid Dubrovinsky, Ferenc Tasnadi, Igor Abrikosov, Andrey Aslandukov, Alena Aslandukova, Fariia Iasmin Akbar, Wenju Zhou, Florian Knoop, Dominique Laniel, Anna Pakhomova, Timofey Fedotenko, Konstantin Glazyrin, Gaston Garbarino, Haixing Fang, Natalia Doubrovinckaia (2025) High-Pressure Mg3Cl7 Synthesized in a Diamond Anvil Cell as a Polar Metal with Second-Harmonic Generation Journal of the American Chemical Society, Vol. 147 (Article in journal) Continue to DOI
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
Nikola Koutna, Shuyao Lin, Lars Hultman, Davide Sangiovanni, Paul H. Mayrhofer (2025) Machine-learning potentials for structurally and chemically complex MAB phases: Strain hardening and ripplocation-mediated plasticity Materials & design, Vol. 256, Article 114307 (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
Milos Dubajic, James R. Neilson, Johan Klarbring, Xia Liang, Stephanie A. Bird, Kirrily C. Rule, Josie E. Auckett, Thomas A. Selby, Ganbaatar Tumen-Ulzii, Yang Lu, Young-Kwang Jung, Cullen Chosy, Zimu Wei, Yorrick Boeije, Martin v. Zimmermann, Andreas Pusch, Leilei Gu, Xuguang Jia, Qiyuan Wu, Julia C. Trowbridge, Eve M. Mozur, Arianna Minelli, Nikolaj Roth, Kieran W. P. Orr, Arman Mahboubi Soufiani, Simon Kahmann, Irina Kabakova, Jianning Ding, Tom Wu, Gavin J. Conibeer, Stephen P. Bremner, Michael P. Nielsen, Aron Walsh, Samuel D. Stranks (2025) Dynamic nanodomains dictate macroscopic properties in lead halide perovskites Nature Nanotechnology, Vol. 20, p. 755-763 (Article in journal) Continue to DOI

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Principal Investigator

Placeholder for missing image of Sergey Simak

Sergey Simak

Professor, Head of Unit

Coworkers

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Ludwig Hedin
PhD student
Placeholder for missing image of Olle Hellman
Olle Hellman
Photo of Johan Klarbring
Johan Klarbring
Assistant Professor
Photo of Florian Knoop
Florian Knoop
Photo of Carlos Rafael Salazar Letona
Carlos Rafael Salazar Letona
PhD student
Photo of Davide Sangiovanni
Davide Sangiovanni
Associate Professor, Docent
Placeholder for missing image of Sergey Simak
Sergey Simak
Professor, Head of Unit
Placeholder for missing image of Utkarsh Singh
Utkarsh Singh
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.
Scientists at 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.

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