Theory of disordered materials

Publications

2026

Ashley Dickson, Niccolo Di Eugenio, Federico Ledda, Daniele Torsello, Francesco Laviano, Flyura Djurabekova, Jesper Byggmastar, Mark R. Gilbert, Duc Nguyen-Manh, Erik Gallo, Antonio Trotta, Davide Gambino, Samuel T. Murphy (2026)

Insights into radiation damage in YBa2Cu3O7-d from machine learned interatomic potentials SUPERCONDUCTIVITY, Vol. 18, Article 100264 (Article in journal)

https://dx.doi.org/10.1016/j.supcon.2026.100264

Davide Gambino, Niccolo Di Eugenio, Jesper Byggmastar, Johan Klarbring, Daniele Torsello, Flyura Djurabekova, Francesco Laviano (2026)

The diffusion-driven orthorhombic to tetragonal transition in YBa2Cu3O7 derived with a machine learning interatomic potential npj Quantum Materials, Vol. 11, Article 41 (Article in journal)

https://dx.doi.org/10.1038/s41535-026-00891-7

Kittitat Lerttraikul, Annop Ektarawong, Björn Alling, Anthony Githinji, Salinporn Kittiwatanakul (2026)

Realization of strain-modulated metal-insulator transitions and optical properties in VO2 through VO6 octahedral distortion: A first-principles analysis MICRO AND NANOSTRUCTURES, Vol. 216, Article 208728 (Article in journal)

https://dx.doi.org/10.1016/j.micrna.2026.208728

Federico Ledda, Daniele Torsello, Davide Gambino, Flyura Djurabekova, Fabio Calzavara, Niccolo Di Eugenio, Ville Jantunen, Antonio Trotta, Erik Gallo, Kai Nordlund, Francesco Laviano (2026)

Beyond DPA: An Atomistic Framework for a Quantitative Description of Radiation Damage in YBa2Cu3O7 Small Science, Vol. 6, Article e70303 (Article in journal)

https://dx.doi.org/10.1002/smsc.70303

Siriwimol Somdee, Tinnakorn Saelee, Patcharaporn Khajondetchairit, Annop Ektarawong, Soorathep Kheawhom, Björn Alling, Piyasan Praserthdam, Meena Rittiruam, Supareak Praserthdam (2026)

Dual HER-OER performance during alkaline water splitting found in CrMnFeCo-based high-entropy materials MOLECULAR CATALYSIS, Vol. 598, Article 115975 (Article in journal)

https://dx.doi.org/10.1016/j.mcat.2026.115975

Marian Brännvall, Björn Alling, Rickard Armiento (2026)

Relationship between constraining fields and effective fields in constrained density functional theory calculations for spin dynamics Physical Review B, Vol. 113, Article 064437 (Article in journal)

https://dx.doi.org/10.1103/nwd8-nsk3

Chanthip Wangphon, Patcharaporn Khajondetchairit, Meena Rittiruam, Annop Ektarawong, Björn Alling, Rathawat Daengngern, Piyasan Praserthdam, Tinnakorn Saelee, Supareak Praserthdam (2026)

Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study Advanced Theory and Simulations, Vol. 9, Article e01922 (Article in journal)

https://dx.doi.org/10.1002/adts.202501922

Bidesh Biswas, Sourav Rudra, Taishun Manjo, Ashalatha Indiradevi Kamalasanan Pillai, Manisha Bansal, Marian Brännvall, Davide Gambino, Magnus Garbrecht, Tuhin Subhra Maity, Hiroshi Fukui, Björn Alling, Bivas Saha (2026)

Decoding anomalous thermal transport in magnetic semiconductors Science Advances, Vol. 12, Article eadw7332 (Article in journal)

https://dx.doi.org/10.1126/sciadv.adw7332

Zhehao Chen, Aslak J. J. Fellman, Katarzyna Mulewska, Kenichiro Mizohata, Davide Gambino, Yanling Ge, Eryang Lu, Flyura Djurabekova, Andreas Delimitis, Lukasz Kurpaska, Filip Tuomisto, Kostas Sarakinos (2026)

Formation of coherent nanocomposite structure in nickel-aluminum alloys synthesized far from equilibrium Acta Materialia, Vol. 302, Article 121674 (Article in journal)

https://dx.doi.org/10.1016/j.actamat.2025.121674

Natthapong Jampaiboon, Chayanon Atthapak, Thiti Bovornratanaraks, Björn Alling, Annop Ektarawong (2026)

Thermodynamic Consideration and Mechanical Behavior of Boride-Containing Solid Solutions of Hafnium-Yttrium-Boron System Revealed by a First-Principles Analysis Advanced Theory and Simulations, Vol. 9, Article e01517 (Article in journal)

https://dx.doi.org/10.1002/adts.202501517

Contact

Principal Investigator

Coworkers

Björn Alling

Professor, Head of Unit

Organisation

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.

Person with transmission electron microscope.

Department of Physics, Chemistry and Biology (IFM)

Excellent undergraduate teaching and research in the areas of biology, chemistry, materials and applied physics and theory and modelling are conducted at this department.