122 citations · 307 across the 8 of their papers we have counts for
8 papers
Multi-fidelity Machine Learning Interatomic Potentials for Charged Point Defects
Xinwei Wang, Irea Mosquera-Lois, Aron Walsh
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. Th…
Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
Irea Mosquera-Lois, Aron Walsh
Halide vacancies are the dominant point defects in perovskites with VCl identified as a detrimental trap for the optoelectronic performance of CsPbCl3, with applications ranging fr…
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…
Multifaceted nature of defect tolerance in halide perovskites and emerging semiconductors
Irea Mosquera-Lois, Yi-Teng Huang, Hugh Lohan +3
Lead-halide perovskites (LHPs) have shot to prominence as efficient energy conversion materials that can be processed using cost-effective fabrication methods. A widely-quoted reas…
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…
Machine-learning structural reconstructions for accelerated point defect calculations
Irea Mosquera-Lois, Seán R. Kavanagh, Alex M. Ganose +1
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most st…
Imperfections are not 0 K: free energy of point defects in crystals
Irea Mosquera-Lois, Seán R. Kavanagh, Johan Klarbring +2
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batte…
Identifying the ground state structures of point defects in solids
Irea Mosquera-Lois, Seán R. Kavanagh, Aron Walsh +1
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard…