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Ab initio methods and energy materials

Publications

2024

Nikola Koutna, Lars Hultman, Paul H. Mayrhofer, Davide Sangiovanni (2024) Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations Materials & design, Vol. 241, Article 112959 Continue to DOI
Akun Liang, Israel Osmond, Georg Krach, Lan-Ting Shi, Lukas Bruening, Umbertoluca Ranieri, James Spender, Ferenc Tasnadi, Bernhard Massani, Callum R. Stevens, Ryan Stewart McWilliams, Eleanor Lawrence Bright, Nico Giordano, Samuel Gallego-Parra, Yuqing Yin, Andrey Aslandukov, Fariia Iasmin Akbar, Eugene Gregoryanz, Andrew Huxley, Miriam Pena-Alvarez, Jian-Guo Si, Wolfgang Schnick, Maxim Bykov, Florian Trybel, Dominique Laniel (2024) High-Pressure Synthesis of Ultra-Incompressible, Hard and Superconducting Tungsten Nitrides Advanced Functional Materials Continue to DOI
Shun Kashiwaya, Yuchen Shi, Jun Lu, Davide Giuseppe Sangiovanni, Grzegorz Greczynski, Martin Magnuson, Mike Andersson, Johanna Rosén, Lars Hultman (2024) Synthesis of goldene comprising single-atom layer gold Nature Synthesis Continue to DOI
Shuyao Lin, Luis Casillas-Trujillo, Ferenc Tasnadi, Lars Hultman, Paul H. Mayrhofer, Davide Sangiovanni, Nikola Koutna (2024) Machine-learning potentials for nanoscale simulations of tensile deformation and fracture in ceramics npj Computational Materials, Vol. 10, Article 67 Continue to DOI
Kunpot Mopoung, Weihua Ning, Muyi Zhang, Fuxiang Ji, Kingshuk Mukhuti, Hans Engelkamp, Peter C. M. Christianen, Utkarsh Singh, Johan Klarbring, Sergey Simak, Igor Abrikosov, Feng Gao, Irina Buyanova, Weimin Chen, Yuttapoom Puttisong (2024) Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors The Journal of Physical Chemistry C, Vol. 128, p. 5313-5320 Continue to DOI
Mohammad Zarshenas, Davide Sangiovanni, Kostas Sarakinos (2024) Diffusion and magnetization of metal adatoms on single-layer molybdenum disulfide at elevated temperatures Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, Vol. 42, Article 023409 Continue to DOI
Florian Knoop, Nina Shulumba, Aloïs Castellano, J.P. Alvarinhas Batista, Roberta Farris, Matthieu J. Verstraete, Matthew Heine, David Broido, Dennis S. Kim, Johan Klarbring, Igor A. Abrikosov, Sergei I. Simak, Olle Hellman (2024) TDEP:Temperature Dependent Effective Potentials Journal of Open Source Software, Vol. 9, Article 6150 Continue to DOI
Thaddaeus J. Koller, Siyu Jin, Viktoria Krol, Sebastian J. Ambach, Umbertoluca Ranieri, Saiana Khandarkhaeva, James Spender, Stewart McWilliams, Florian Trybel, Nico Giordano, Tomasz Poreba, Mohamed Mezouar, Xiaoyu Kuang, Cheng Lu, Leonid Dubrovinsky, Natalia Dubrovinskaia, Andreas Hermann, Wolfgang Schnick, Dominique Laniel (2024) Simple Molecules under High-Pressure and High-Temperature Conditions: Synthesis and Characterization of α- and β-C(NH)2 with Fully sp3-Hybridized Carbon Angewandte Chemie International Edition Continue to DOI
Fanglong Yuan, Giulia Folpini, Tianjun Liu, Utkarsh Singh, Antonella Treglia, Jia Wei Melvin Lim, Johan Klarbring, Sergei I. Simak, Igor Abrikosov, Tze Chien Sum, Annamaria Petrozza, Feng Gao (2024) Bright and stable near-infrared lead-free perovskite light-emitting diodes Nature Photonics Continue to DOI
Dominique Laniel, Florian Trybel, Andrey Aslandukov, Saiana Khandarkhaeva, Timofey Fedotenko, Yuqing Yin, Nobuyoshi Miyajima, Ferenc Tasnadi, Alena V. Ponomareva, Nityasagar Jena, Fariia Iasmin Akbar, Bjoern Winkler, Adrien Néri, Stella Chariton, Vitali Prakapenka, Victor Milman, Wolfgang Schnick, Alexander N. Rudenko, Mikhail I. Katsnelson, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Doubrovinckaia (2024) Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN4 Tetrahedra Advanced Materials, Vol. 36, Article 2308030 Continue to DOI

Contact

Principal Investigator

Sergey Simak

Professor, Head of Unit

Coworkers

Olle Hellman
Adrian Kjellén
Research Assistant
Photo of Johan Klarbring
Johan Klarbring
Postdoc
Photo of Florian Knoop
Florian Knoop
Postdoc
Nikola Koutna
Photo of Carlos Rafael Salazar Letona
Carlos Rafael Salazar Letona
PhD student
Photo of Davide Sangiovanni
Davide Sangiovanni
Associate Professor, Docent
Photo of Nina Shulumba
Nina Shulumba
Sergey Simak
Professor, Head of Unit
Photo 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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