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. 2018 Feb 12;8(13):6931–6939. doi: 10.1039/c7ra13212c

The comparison of defect formation energies of VH in ADP when considering different defect location, supercell size, vdW correction, and hybrid electron exchange potential.

Parameters Defect formation energies Ef (eV)
VH1, HSE06, 48 atoms 4.56
VH2, HSE06, 48 atoms 4.70
Inline graphic, PBE, 384 atoms 3.16 − EF
Inline graphic, PBE, 48 atoms 3.12 − EF
Inline graphic, PBE + vdW, 48 atoms 2.88 − EF
Inline graphic, HSE06 + vdW, 48 atoms 4.33 − EF