Ab initio teori och energimaterial

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

Publikationer

2024

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, Artikel 023409 Vidare till 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, Artikel 6150 Vidare till 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 Vidare till DOI
Fanglong Yuan, Giulia Folpini, Tianjun Liu, Utkarsh Singh, Antonella Treglia, Jia Wei Melvin Lim, Johan Klarbring, Sergey Simak, Igor Abrikosov, Tze Chien Sum, Annamaria Petrozza, Feng Gao (2024) Bright and stable near-infrared lead-free perovskite light-emitting diodes Nature Photonics Vidare till DOI

2023

Zhuo Chen, Yong Huang, Nikola Koutná, Zecui Gao, Davide Giuseppe Sangiovanni, Simon Fellner, Georg Haberfehlner, Shengli Jin, Paul H. Mayrhofer, Gerald Kothleitner, Zaoli Zhang (2023) Large mechanical properties enhancement in ceramics through vacancy-mediated unit cell disturbance Nature Communications, Vol. 14 Vidare till DOI
William J. Baldwin, Xia Liang, Johan Klarbring, Milos Dubajic, David Dell Angelo, Christopher Sutton, Claudia Caddeo, Samuel D. Stranks, Alessandro Mattoni, Aron Walsh, Gabor Csanyi (2023) Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains Small Vidare till DOI
Davide Sangiovanni, Kevin Kaufmann, Kenneth Vecchio (2023) Valence electron concentration as key parameter to control the fracture resistance of refractory high-entropy carbides Science Advances, Vol. 9, Artikel eadi2960 Vidare till DOI
Dominique Laniel, Florian Trybel, Andrey Aslandukov, James Spender, Umbertoluca Ranieri, Timofey Fedotenko, Konstantin Glazyrin, Eleanor Lawrence Bright, Stella Chariton, Vitali B. Prakapenka, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Doubrovinckaia (2023) Structure determination of ζ-N2 from single-crystal X-ray diffraction and theoretical suggestion for the formation of amorphous nitrogen Nature Communications, Vol. 14, Artikel 6207 Vidare till DOI
Xia Liang, Johan Klarbring, William J. Baldwin, Zhenzhu Li, Gabor Csanyi, Aron Walsh (2023) Structural Dynamics Descriptors for Metal Halide Perovskites The Journal of Physical Chemistry C Vidare till DOI
Fuxiang Ji, Johan Klarbring, Bin Zhang, Feng Wang, Linqin Wang, Xiaohe Miao, Weihua Ning, Muyi Zhang, Xinyi Cai, Babak Bakhit, Martin Magnuson, Xiaoming Ren, Licheng Sun, Mats Fahlman, Irina A Buyanova, Weimin Chen, Sergei I Simak, Igor A. Abrikosov, Feng Gao (2023) Remarkable Thermochromism in the Double Perovskite Cs2NaFeCl6 Advanced Optical Materials, Artikel 2301102 Vidare till DOI

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