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Ab initio methods and energy materials

Publications

2025

Irea Mosquera-Lois, Johan Klarbring, Aron Walsh (2025) Point defect formation at finite temperatures with machine learning force fields Chemical Science (Article in journal) Continue to DOI
Marcus Lorentzon, Davide Sangiovanni, Naoki Takata, Tianqi Zhu, Rainer Hahn, Justinas Palisaitis, Lars Hultman, Jens Birch, Naureen Ghafoor (2025) Metal-like ductility and high hardness in nitrogen-rich HfN thin films by point defect superstructuring Communications Materials, Vol. 6, Article 46 (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 (Article in journal) Continue to DOI
Yuchen Shi, Shun Kashiwaya, Jun Lu, Martin Dahlqvist, Davide Giuseppe Sangiovanni, Vladyslav Rogoz, Martin Magnuson, Grzegorz Greczynski, Mike Andersson, Johanna Rosén, Lars Hultman (2025) Synthesis of Ti4Au3C3 and its derivative trilayer goldene through chemical exfoliation Science Advances, Vol. 11 (Article in journal) Continue to DOI
Jiajun Qin, Jia Zhang, Xianjie Liu, Yu Wang, Heyong Wang, Utkarsh Singh, Yanyan Wang, Haoliang Wang, Tianxiang Hu, Yiqiang Zhan, Yipeng Tang, Bin Hu, Constantin Bach, Carsten Deibel, Wei-Xin Ni, Sergey Simak, Igor Abrikosov, Mats Fahlman, Feng Gao (2025) Surfactant-induced hole concentration enhancement for highly efficient perovskite light-emitting diodes Nature Materials (Article in journal) Continue to DOI

2024

Sagar Ghorai, Rafael Martinho Vieira, Vitalii Shtender, Erna K. Delczeg-Czirjak, Heike C. Herper, Sergey Simak, Torbjorn Bjorkman, Olle Eriksson, Peter Svedlindh, Martin Sahlberg (2024) Giant magnetocaloric effect in the (Mn,Fe)NiSi-system Physical Review Materials, Vol. 8, Article 124401 (Article in journal) Continue to DOI
Dominique Laniel, Florian Trybel, Wenju Zhou, Andrey Aslandukov, James Spender, Ferenc Tasnadi, Timofey Fedotenko, Umbertoluca Ranieri, Akun Liang, Alena Aslandukova, Fariia I. Akbar, Yuqing Yin, Stella Chariton, Anna Pakhomova, Gaston Garbarino, Mohamed Mezouar, Michael Hanfland, Vitali Prakapenka, Igor Abrikosov, Leonid Dubrovinsky, Natalia Doubrovinckaia (2024) High-Pressure Synthesis of oP28-C3N4 Recoverable to Ambient Conditions Advanced Functional Materials (Article in journal) Continue to DOI
Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo, Florian Knoop, Davide Donadio (2024) Elastic moduli and thermal conductivity of quantum materials at finite temperature Journal of Applied Physics, Vol. 136, Article 221101 (Article in journal) Continue to DOI
Hongwei Lei, Utkarsh Singh, Fuxiang Ji, Tinghao Lin, Libor Kobera, Yuequn Shang, Xinyi Cai, Weihua Ning, Andrii Mahun, Sabina Abbrent, Zuojun Tan, Jiri Brus, Dehui Li, Sergey Simak, Igor Abrikosov, Feng Gao (2024) Palladium-Doped Cs2AgBiBr6 with 1300 nm Near-Infrared Photoresponse Small, Vol. 20, Article 2404188 (Article in journal) Continue to DOI
Johan Klarbring, Aron Walsh (2024) Na Vacancy-Driven Phase Transformation and Fast Ion Conduction in W-Doped Na3SbS4 from Machine Learning Force Fields Chemistry of Materials, Vol. 36, p. 9406-9413 (Article in journal) Continue to DOI

Contact

Principal Investigator

Sergey Simak

Professor, Head of Unit

Coworkers

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.

Department of Physics, Chemistry and Biology (IFM)

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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