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Ab initio methods and energy materials

Publications

2024

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 (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
Kevin Ye, Matan Menahem, Tommaso Salzillo, Florian Knoop, Boyang Zhao, Shanyuan Niu, Olle Hellman, Jayakanth Ravichandran, R. Jaramillo, Omer Yaffe (2024) Differing vibrational properties of halide and chalcogenide perovskite semiconductors and impact on optoelectronic performance Physical Review Materials, Vol. 8, Article 085402 (Article in journal) Continue to DOI
Andrey Aslandukov, Akun Liang, Amanda Ehn, Florian Trybel, Yuqing Yin, Alena Aslandukova, Fariia I. Akbar, Umbertoluca Ranieri, James Spender, Ross T. Howie, Eleanor Lawrence Bright, Jonathan Wright, Michael Hanfland, Gaston Garbarino, Mohamed Mezouar, Timofey Fedotenko, Igor A. Abrikosov, Natalia Dubrovinskaia, Leonid Dubrovinsky, Dominique Laniel (2024) Synthesis of LaCN3, TbCN3, CeCN5, and TbCN5 Polycarbonitrides at Megabar Pressures Journal of the American Chemical Society, Vol. 146, p. 18161-18171 (Article in journal) Continue to DOI
Davide G. Sangiovanni, Collin Rowe, Geetu Sharma, Michael Lane, Per Eklund, Ganpati Ramanath (2024) Strain hardening and toughening in metal/molecular nanolayer/metal nanosandwiches Applied Physics Letters, Vol. 124, Article 261601 (Article in journal) Continue to DOI
Alena Aslandukova, Andrey Aslandukov, Fariia Iasmin Akbar, Yuqing Yin, Florian Trybel, Michael Hanfland, Anna Pakhomova, Stella Chariton, Vitali Prakapenka, Natalia Doubrovinckaia, Leonid Dubrovinsky (2024) High-Pressure <i>oC</i>16-YBr<sub>3</sub> Polymorph Recoverable to Ambient Conditions: From 3D Framework to Layered Material Inorganic Chemistry, Vol. 63, p. 15611-15618 (Article in journal) Continue to DOI
Jaco J. Geuchies, Johan Klarbring, Lucia Di Virgilio, Shuai Fu, Sheng Qu, Guangyu Liu, Hai Wang, Jarvist M. Frost, Aron Walsh, Mischa Bonn, Heejae Kim (2024) Anisotropic Electron-Phonon Interactions in 2D Lead-Halide Perovskites Nano Letters, Vol. 24, p. 8642-8649 (Article in journal) Continue to DOI
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 (Article in journal) 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 (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
Postdoc
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
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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