6 papers
Crystalite: A Lightweight Transformer for Efficient Crystal Modeling
Tin Hadži VeljkoviÄ, Joshua Rosenthal, Ivor LonÄariÄ +1
Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We p…
Journal Research Data Policies in Materials Science
Lukas Hörmann, Hemanadhan Myneni, Rwayda Kh. S. Al-Hamd +17
Open and reproducible research in materials science relies on the availability of data, code, and common metadata standards. Journal research data policies (RDPs) remain a primary…
Photoinduced Frustration Modulation in -type Quantum Spin Liquid Candidates
M. Tepie, F. Glerean, J. OvÄar +7
Geometric frustration is a key parameter controlling electronic and magnetic properties of quantum spin liquid systems, yet remains challenging to tune. Here, we coherently drive m…
Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe
Luka BeniÄ, Federico Grasselli, Chiheb Ben Mahmoud +2
Understanding and controlling the charge density wave (CDW) phase diagram of transition metal dichalcogenides is a long-studied problem in condensed matter physics. However, due to…
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
Nina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista +4
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman…
Increased resistance to photooxidation in Dion-Jacobson lead halide perovskites -- implication for perovskite device stability
Zhilin Ren, Juraj OvÄar, Tik Lun Leung +24
2D metal halide perovskites have enabled significant stability improvements in perovskite devices, particularly in resistance to moisture. However, some 2D perovskites are even mor…