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20132017
most citedAnisotropic charge screening and supercell size convergence of defect formation energies

116 citations · 307 across the 4 of their papers we have counts for

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cond-mat.mtrl-sci2017

The conundrum of relaxation volumes in first-principles calculations of charge defects

Anuj Goyal, Kiran Mathew, Richard G. Hennig +6

The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, see…