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Point defect formation at finite temperatures with machine learning force fields
Irea Mosquera-Lois, Johan Klarbring, Aron Walsh
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change…
Anisotropic electron-phonon interactions in 2D lead-halide perovskites
Jaco J. Geuchies, Johan Klarbring, Lucia Di Virgillio +8
Two-dimensional hybrid organic-inorganic metal halide perovskites offer enhanced stability for perovskite-based applications. Their crystal structure's soft and ionic nature gives…
Na Vacancy Driven Phase Transformation and Fast Ion Conduction in W-doped NaSbS from Machine Learning Force Fields
Johan Klarbring, Aron Walsh
Solid-state sodium batteries require effective electrolytes that conduct at room temperature. The NaSbS (Pn = P, Sb; Ch = S, Se) family have been studied for their high Na…
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains
William Baldwin, Xia Liang, Johan Klarbring +8
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and st…