617 citations · 2.4k across the 20 of their papers we have counts for
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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…
Picosecond lifetimes of hydrogen bonds in the halide perovskite CHNHPbBr
Alejandro Garrote-Márquez, Lucas Lodeiro, Norge Cruz Hernández +3
The structures and properties of organic-inorganic perovskites are influenced by the hydrogen bonding between the organic cations and the inorganic octahedral networks. This study…
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…
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson +6
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent diffic…
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…
Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms
Marta Wolinska, Aron Walsh, Antoine Cully
The identification of materials with exceptional properties is an essential objective to enable technological progress. We propose the application of \textit{Quality-Diversity} alg…