Ab initio teori och energimaterial

Ab Initio Methods and energy materials
Ab Initio Methods and energy materials

Publikationer

2025

Grigory S. Smirnov, Oleg E. Peil, Andrei V. Ruban, Sergey Simak, Anatoly B. Belonoshko (2025) Impact of magnetism on Fe phase diagram under extreme conditions Physical Review Materials, Vol. 9, Artikel L040601 (Artikel i tidskrift) Vidare till DOI
Sergey Simak, Erna K. Delczeg-Czirjak, Olle Eriksson (2025) Machine learning for improved density functional theory thermodynamics Scientific Reports, Vol. 15, Artikel 17212 (Artikel i tidskrift) Vidare till DOI
Irea Mosquera-Lois, Johan Klarbring, Aron Walsh (2025) Point defect formation at finite temperatures with machine learning force fields Chemical Science, Vol. 16, s. 8878-8888 (Artikel i tidskrift) Vidare till 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, Artikel 46 (Artikel i tidskrift) Vidare till 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, Vol. 10, s. 15029-15035 (Artikel i tidskrift) Vidare till 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 (Artikel i tidskrift) Vidare till 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, Vol. 24, s. 778-784 (Artikel i tidskrift) Vidare till 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 (2025) High-Pressure Synthesis of oP28-C3N4 Recoverable to Ambient Conditions Advanced Functional Materials, Vol. 35, Artikel 2416892 (Artikel i tidskrift) Vidare till 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, Artikel 124401 (Artikel i tidskrift) Vidare till 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, Artikel 221101 (Artikel i tidskrift) Vidare till DOI

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