most citedFormation energies of charged defects in two-dimensional materials -- resolution of long-standing difficulties

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cond-mat.mtrl-sci2019★ 2 cited

Formation energies of charged defects in two-dimensional materials -- resolution of long-standing difficulties

Andrew O'Hara, Blair R. Tuttle, Xiao-Guang Zhang +1

Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. Th…