most citeddoped: Python toolkit for robust and repeatable charged defect supercell calculations

82 citations · 82 across the 1 of their papers we have counts for

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1 paper

cond-mat.mtrl-sci2024★ 82 cited

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…